3-(3-((1-benzylpiperidin-4-yl)methyl)-2-oxo-5-(phenylsulfonamido)tetrahydropyrimidin-1(2H)-yl)benzimidamide

ID: ALA3780005

Chembl Id: CHEMBL3780005

PubChem CID: 118548761

Max Phase: Preclinical

Molecular Formula: C30H36N6O3S

Molecular Weight: 560.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)c1cccc(N2CC(NS(=O)(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1

Standard InChI:  InChI=1S/C30H36N6O3S/c31-29(32)25-10-7-11-27(18-25)36-22-26(33-40(38,39)28-12-5-2-6-13-28)21-35(30(36)37)20-24-14-16-34(17-15-24)19-23-8-3-1-4-9-23/h1-13,18,24,26,33H,14-17,19-22H2,(H3,31,32)

Standard InChI Key:  FMYZVNGLLMHTNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3780005

   3-[5-(Benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 560.72

Molecular Weight (Monoisotopic): 560.2570

AlogP: 3.47

#Rotatable Bonds: 9

Polar Surface Area: 122.83

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.15

CX Basic pKa: 11.21

CX LogP: 2.42

CX LogD: -0.98

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -1.44

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]

Source

Source(1):

• Scientific Literature