PD 0325901 (CED0006652)

Record Information
Version1.0
Creation Date2016-05-22 04:42:38 UTC
Update Date2026-08-19 14:39:27 UTC
Accession NumberCHEM017875
Identification
Common NamePD 0325901
ClassSmall Molecule
Description
PD 0325901 is an organic compound with the formula C16H14F3IN2O4 and an average molecular weight of 482.19 g/mol. PD 0325901 belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is identified as an inhibitor of two protein targets: Dual specificity mitogen-activated protein kinase kinase 1 (MAP2K1) and Dual specificity mitogen-activated protein kinase kinase 2 (MAP2K2). It is recorded as being found in or released from healthcare, pharmaceuticals, and veterinary products, specifically as an antineoplastic agent. The recorded route of exposure for this substance is oral.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
PD 325901ChEBI
PD-325901ChEBI
PD0325901ChEBI
PD-0325901ChEBI
Chemical FormulaC16H14F3IN2O4
Average Molecular Mass482.193 g/mol
Monoisotopic Mass481.995 g/mol
CAS Registry Number391210-10-9
IUPAC NameN-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
Traditional NameN-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
SMILES[H][C@@](O)(CO)CONC(=O)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1
InChI IdentifierInChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
InChI KeySUDAHWBOROXANE-SECBINFHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminobenzoic acids and derivatives
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • Benzoyl
  • Aniline or substituted anilines
  • Fluorobenzene
  • Halobenzene
  • Iodobenzene
  • Aryl fluoride
  • Aryl halide
  • Aryl iodide
  • Vinylogous amide
  • Secondary alcohol
  • Amino acid or derivatives
  • 1,2-diol
  • Secondary amine
  • Carboxylic acid derivative
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organohalogen compound
  • Organic oxygen compound
  • Amine
  • Alcohol
  • Organofluoride
  • Organic nitrogen compound
  • Organoiodide
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.031 g/LALOGPS
logP2.64ALOGPS
logP3.98ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.82 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity96.14 m³·mol⁻¹ChemAxon
Polarizability37.56 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01si-4103900000-bf73e5a7884f8a08b38cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-3009100000-e0cbb21842154561facdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-9005000000-6cde9b6a0dfef1ec78ffNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-1102900000-b7ec7250b5bb2745f170Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0535-5109600000-7ca848a00fa89b02beabNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052n-7039000000-f84a636634a4da8a02c3Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2185.0Log mg/kg[1200:3900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
358Antineoplastic agentsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Dual specificity mitogen-activated protein kinase kinase 1 structureClick to view 3D structureDual specificity mitogen-activated protein kinase kinase 1Q02750HumansPredicted (SEA)3.11397
Click to view 3D structureDual specificity mitogen-activated protein kinase kinase 1P31938Mus musculusPredicted (SEA)0.0778492
Dual specificity mitogen-activated protein kinase kinase 2 structureClick to view 3D structureDual specificity mitogen-activated protein kinase kinase 2P36507HumansPredicted (SEA)2.17978
Dual specificity mitogen-activated protein kinase kinase 5 structureClick to view 3D structureDual specificity mitogen-activated protein kinase kinase 5Q13163HumansPredicted (SEA)6.15009
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)29.427
Serine/threonine-protein kinase B-raf structureClick to view 3D structureSerine/threonine-protein kinase B-rafP15056HumansPredicted (SEA)33.3973
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoformP42336HumansPredicted (SEA)82.598
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)199.294
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)274.185
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)186.449
Mitogen-activated protein kinase kinase kinase 9 structureClick to view 3D structureMitogen-activated protein kinase kinase kinase 9P80192HumansPredicted (SEA)35.5771
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformP48736HumansPredicted (SEA)123.547
Click to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoformP42338HumansPredicted (SEA)105.33
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)405.127
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)391.27
Calcium/calmodulin-dependent protein kinase type II subunit beta structureClick to view 3D structureCalcium/calmodulin-dependent protein kinase type II subunit betaQ13554HumansPredicted (SEA)227.787
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)371.73
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)459.855
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)604.499
Ephrin type-A receptor 2 structureClick to view 3D structureEphrin type-A receptor 2P29317HumansPredicted (SEA)429.183
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)847.778
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)671.138
Click to view 3D structureIsoleucine--tRNA ligase, mitochondrialQ9NSE4HumansPredicted (SEA)1.16774
Macrophage colony-stimulating factor 1 receptor structureClick to view 3D structureMacrophage colony-stimulating factor 1 receptorP07333HumansPredicted (SEA)843.263
Mitogen-activated protein kinase 10 structureClick to view 3D structureMitogen-activated protein kinase 10P53779HumansPredicted (SEA)390.336
Concentrations
Not Available
External Links
DrugBank IDDB07101
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID88249
PubChem Compound ID9826528
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16944149
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18651802
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18952427
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19929595
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20215549
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20332327
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=20587665
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21516509
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22752429
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=24269278
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=25031379
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=25195567
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=25798061
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=25907661
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=25977343