(3r)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoic acid (CED0248113)

Record Information
Version1.0
Creation Date2026-08-28 12:51:58 UTC
Update Date2026-08-28 12:51:58 UTC
Accession NumberCHEM292613
Identification
Common Name(3r)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoic acid
ClassSmall Molecule
Description
(3r)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoic acid belongs to the hybrid peptides, a subclass of peptidomimetics within the organic compounds. This organic acid and derivative has the formula C15H17N5O4 and an average molecular weight of 331.33 g/mol. It has been found in or released from two recorded sources, which include auxiliary devices for electrical and electronic equipment and video games.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H17N5O4
Average Molecular MassNot Available
Monoisotopic Mass331.128 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESC#CC(CC(=O)O)NC(=O)CNC(=O)C1=CC(=CC=C1)N=C(N)N
InChI IdentifierInChI=1S/C15H17N5O4/c1-2-10(7-13(22)23)19-12(21)8-18-14(24)9-4-3-5-11(6-9)20-15(16)17/h1,3-6,10H,7-8H2,(H,18,24)(H,19,21)(H,22,23)(H4,16,17,20)/t10-/m0/s1
InChI KeyIABCGGIFHPDBCJ-JTQLQIEISA-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 ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureHyaluronan mediated motility receptorO75330HumansPredicted (SEA)94.1976
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)322.374
C-C chemokine receptor type 2 structureClick to view 3D structureC-C chemokine receptor type 2P41597HumansPredicted (SEA)128.296
Click to view 3D structureGlutathione S-transferase Mu 1P10649Mus musculusPredicted (SEA)2.17978
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)2342.17
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)410.81
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)3093.73
Click to view 3D structureCystathionine beta-lyase MetCP06721Escherichia coli K-12Predicted (SEA)10.6653
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)434.321
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)574.527
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)500.026
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)1337.84
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)1869.0
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)1223.87
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)744.55
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)655.023
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)1256.41
Click to view 3D structureCoagulation factor XP00743Bos taurusPredicted (SEA)239.464
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)2314.54
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)833.765
Click to view 3D structureGastrin/cholecystokinin type B receptorP79266Bos taurusPredicted (SEA)167.609
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)1958.06
Proenkephalin-B structureClick to view 3D structureProenkephalin-BP01213HumansPredicted (SEA)232.302
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)3569.46
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)5748.08
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available