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4-(2-nicotinoylhydrazineyl)-4-oxobut-2-enoic acid ID: ALA5274121
Chembl Id: CHEMBL5274121
Max Phase: Preclinical
Molecular Formula: C10H9N3O4
Molecular Weight: 235.20
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)/C=C/C(=O)NNC(=O)c1cccnc1
Standard InChI: InChI=1S/C10H9N3O4/c14-8(3-4-9(15)16)12-13-10(17)7-2-1-5-11-6-7/h1-6H,(H,12,14)(H,13,17)(H,15,16)/b4-3+
Standard InChI Key: PMTJSWVYLYQGEU-ONEGZZNKSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 235.20Molecular Weight (Monoisotopic): 235.0593AlogP: -0.52#Rotatable Bonds: 3Polar Surface Area: 108.39Molecular Species: ACIDHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.72CX Basic pKa: 3.61CX LogP: -1.64CX LogD: -4.25Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.48Np Likeness Score: -1.28