4-Fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-(1-(pyrimidin-2-yl)cyclopropylcarbamoyl)phenyl)benzofuran-3-carboxamide

ID: ALA4093031

Chembl Id: CHEMBL4093031

Cas Number: 1217338-97-0

PubChem CID: 59275404

Max Phase: Phase

Molecular Formula: C31H24F2N4O3

Molecular Weight: 538.55

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Bms-929075 | BMS-929075|1217338-97-0|4-Fluoro-2-(4-fluorophenyl)-n-methyl-5-(2-methyl-5-((1-(pyrimidin-2-yl)cyclopropyl)carbamoyl)phenyl)benzofuran-3-carboxamide|8S38482CST|4-Fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-((1-pyrimidin-2-ylcyclopropyl)carbamoyl)phenyl)benzofuran-3-carboxamide|3-Benzofurancarboxamide, 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-(((1-(2-pyrimidinyl)cyclopropyl)amino)carbonyl)phenyl)-|4-Fluoro-2-(4-Fluorophenyl)-N-Methyl-5-(2-Methyl-5-{[1-(Pyrimidin-2-Yl)cShow More⌵

Canonical SMILES:  CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)c(F)c12

Standard InChI:  InChI=1S/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38)

Standard InChI Key:  LZAUGCMVNLZVJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4093031

   BMS-929075

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 538.55

Molecular Weight (Monoisotopic): 538.1816

AlogP: 5.92

#Rotatable Bonds: 6

Polar Surface Area: 97.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.43

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -0.73

References

1. Yeung KS, Beno BR, Parcella K, Bender JA, Grant-Young KA, Nickel A, Gunaga P, Anjanappa P, Bora RO, Selvakumar K, Rigat K, Wang YK, Liu M, Lemm J, Mosure K, Sheriff S, Wan C, Witmer M, Kish K, Hanumegowda U, Zhuo X, Shu YZ, Parker D, Haskell R, Ng A, Gao Q, Colston E, Raybon J, Grasela DM, Santone K, Gao M, Meanwell NA, Sinz M, Soars MG, Knipe JO, Roberts SB, Kadow JF..  (2017)  Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies.,  60  (10): [PMID:28430437] [10.1021/acs.jmedchem.7b00328]

2. Unpublished dataset, 

Source

Source(2):

• Scientific Literature
• Clinical Candidates