N-(3-cinnamamidobenzyl)biphenyl-3-carboxamide

ID: ALA3799152

Chembl Id: CHEMBL3799152

PubChem CID: 127046748

Max Phase: Preclinical

Molecular Formula: C29H24N2O2

Molecular Weight: 432.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1)Nc1cccc(CNC(=O)c2cccc(-c3ccccc3)c2)c1

Standard InChI:  InChI=1S/C29H24N2O2/c32-28(18-17-22-9-3-1-4-10-22)31-27-16-7-11-23(19-27)21-30-29(33)26-15-8-14-25(20-26)24-12-5-2-6-13-24/h1-20H,21H2,(H,30,33)(H,31,32)/b18-17+

Standard InChI Key:  ZTMKXWQYPQYCSC-ISLYRVAYSA-N

Alternative Forms

1. Parent:

   

   ALA3799152

   ---

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: 432.52

Molecular Weight (Monoisotopic): 432.1838

AlogP: 5.94

#Rotatable Bonds: 7

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.02

CX LogD: 6.02

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.01

References

1. Xie W, Wang Z, Zhang J, Wang L, Zhao Y, Zhou H..  (2016)  Development and evaluation of a highly reliable assay for SUMO-specific protease inhibitors.,  26  (9): [PMID:27032332] [10.1016/j.bmcl.2016.03.080]

2. Zhao Y, Wang Z, Zhang J, Zhou H..  (2016)  Identification of SENP1 inhibitors through in silico screening and rational drug design.,  122  [PMID:27344494] [10.1016/j.ejmech.2016.06.018]

Source

Source(1):

• Scientific Literature