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3-(6-Amino-pyridin-3-yl)-2-(1-benzyl-1H-imidazol-4-yl)-propionic acid ID: ALA436425
Chembl Id: CHEMBL436425
PubChem CID: 9966944
Max Phase: Preclinical
Molecular Formula: C18H18N4O2
Molecular Weight: 322.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Nc1ccc(CC(C(=O)O)c2cn(Cc3ccccc3)cn2)cn1
Standard InChI: InChI=1S/C18H18N4O2/c19-17-7-6-14(9-20-17)8-15(18(23)24)16-11-22(12-21-16)10-13-4-2-1-3-5-13/h1-7,9,11-12,15H,8,10H2,(H2,19,20)(H,23,24)
Standard InChI Key: JEQHGJNDKUBBFJ-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 322.37Molecular Weight (Monoisotopic): 322.1430AlogP: 2.32#Rotatable Bonds: 6Polar Surface Area: 94.03Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.71CX Basic pKa: 7.65CX LogP: 0.68CX LogD: 0.60Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.73Np Likeness Score: -0.28
References 1. Barrow JC, Nantermet PG, Stauffer SR, Ngo PL, Steinbeiser MA, Mao SS, Carroll SS, Bailey C, Colussi D, Bosserman M, Burlein C, Cook JJ, Sitko G, Tiller PR, Miller-Stein CM, Rose M, McMasters DR, Vacca JP, Selnick HG.. (2003) Synthesis and evaluation of imidazole acetic acid inhibitors of activated thrombin-activatable fibrinolysis inhibitor as novel antithrombotics., 46 (25): [PMID:14640538 ] [10.1021/jm034141y ]