(1s,2r,3s,4r)-4-[4-[[(2r)-1-(3-chlorothiophen-2-yl)butan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-n-ethyl-2,3-dihydroxycyclopentane-1-carboxamide (CED0283055)

Record Information
Version1.0
Creation Date2026-08-30 13:44:27 UTC
Update Date2026-08-30 13:44:27 UTC
Accession NumberCHEM328437
Identification
Common Name(1s,2r,3s,4r)-4-[4-[[(2r)-1-(3-chlorothiophen-2-yl)butan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-n-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
ClassSmall Molecule
Description
(1s,2r,3s,4r)-4-[4-[[(2r)-1-(3-chlorothiophen-2-yl)butan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-n-ethyl-2,3-dihydroxycyclopentane-1-carboxamide is a compound with the formula C22H28ClN5O3S. It has an average molecular weight of 478.00 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H28ClN5O3S
Average Molecular MassNot Available
Monoisotopic Mass477.160 g/mol
CAS Registry Number213453-89-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(CC1=C(C=CS1)Cl)NC2=C3C=CN(C3=NC=N2)C4CC(C(C4O)O)C(=O)NCC
InChI IdentifierInChI=1S/C22H28ClN5O3S/c1-3-12(9-17-15(23)6-8-32-17)27-20-13-5-7-28(21(13)26-11-25-20)16-10-14(18(29)19(16)30)22(31)24-4-2/h5-8,11-12,14,16,18-19,29-30H,3-4,9-10H2,1-2H3,(H,24,31)(H,25,26,27)/t12-,14+,16-,18-,19+/m1/s1
InChI KeyCKQOOYMMAAPDKH-QODLLSGVSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
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
2780.0Log mg/kg[1600:4900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)146.357
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)295.671
Click to view 3D structureEndoplasminQ29092Sus scrofaPredicted (SEA)33.8644
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)223.661
Click to view 3D structureAdenosine receptor A3P28647Rattus norvegicusPredicted (SEA)79.7176
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)332.416
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)301.821
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)236.35
Ubiquitin-like protein NEDD8 structureClick to view 3D structureUbiquitin-like protein NEDD8Q15843HumansPredicted (SEA)5.2159
Click to view 3D structureUbiquitin-like modifier-activating enzyme 1Q02053Mus musculusPredicted (SEA)5.2159
Click to view 3D structureAdenosine kinaseP9WID4Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)Predicted (SEA)22.8098
Click to view 3D structureAdenosine receptor A3Q61618Mus musculusPredicted (SEA)66.094
Click to view 3D structureAdenosine receptor A1P28190Bos taurusPredicted (SEA)141.53
Click to view 3D structureAdenosine receptor A1Q60612Mus musculusPredicted (SEA)68.5073
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)2673.97
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)477.294
Click to view 3D structureTransmembrane domain-containing protein TMIGD3P0DMS9HumansPredicted (SEA)47.488
Heat shock protein HSP 90-alpha structureClick to view 3D structureHeat shock protein HSP 90-alphaP07900HumansPredicted (SEA)318.87
Endoplasmin structureClick to view 3D structureEndoplasminP14625HumansPredicted (SEA)72.789
Click to view 3D structure2-oxoglutarate receptor 1Q6Y1R5Rattus norvegicusPredicted (SEA)46.8652
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)1647.13
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)2429.21
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)3269.12
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)3010.66
Click to view 3D structureTranslocator proteinP30536HumansPredicted (SEA)633.537
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available