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N-(1-((1-benzylpiperidin-4-yl)methyl)-3-(3-carbamimidoylphenyl)-2-oxohexahydropyrimidin-5-yl)-2-phenylacetamide ID: ALA3780548
Chembl Id: CHEMBL3780548
PubChem CID: 118542774
Max Phase: Preclinical
Molecular Formula: C32H38N6O2
Molecular Weight: 538.70
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N=C(N)c1cccc(N2CC(NC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
Standard InChI: InChI=1S/C32H38N6O2/c33-31(34)27-12-7-13-29(19-27)38-23-28(35-30(39)18-24-8-3-1-4-9-24)22-37(32(38)40)21-26-14-16-36(17-15-26)20-25-10-5-2-6-11-25/h1-13,19,26,28H,14-18,20-23H2,(H3,33,34)(H,35,39)
Standard InChI Key: BFOHAEDJCBXVHR-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
Calculated Properties Molecular Weight: 538.70Molecular Weight (Monoisotopic): 538.3056AlogP: 3.85#Rotatable Bonds: 9Polar Surface Area: 105.76Molecular Species: BASEHBA: 4HBD: 3#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 11.17CX LogP: 3.07CX LogD: -0.85Aromatic Rings: 3Heavy Atoms: 40QED Weighted: 0.28Np Likeness Score: -1.25
References 1. Venukadasula PK, Owusu BY, Bansal N, Ross LJ, Hobrath JV, Bao D, Truss JW, Stackhouse M, Messick TE, Klampfer L, Galemmo RA.. (2016) Design and Synthesis of Nonpeptide Inhibitors of Hepatocyte Growth Factor Activation., 7 (2): [PMID:26985294 ] [10.1021/acsmedchemlett.5b00357 ]