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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)

ST14 Tchem Matriptase (677 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HPN Tchem Serine protease hepsin (242 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HGFAC Tchem Hepatocyte growth factor activator (149 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRSS1 Tclin Trypsin (2137 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F2 Tclin Thrombin (11687 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F10 Tclin Coagulation factor X (9693 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 538.70Molecular Weight (Monoisotopic): 538.3056AlogP: 3.85#Rotatable Bonds: 9
Polar Surface Area: 105.76Molecular Species: BASEHBA: 4HBD: 3
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 11.17CX LogP: 3.07CX LogD: -0.85
Aromatic 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.,  (2): [PMID:26985294] [10.1021/acsmedchemlett.5b00357]

Source