4-(5-Chloro-6-(2,5-difluorophenoxy)-3-pyridinyl)-2-fluoro-5-methoxy-N-(methylsulfonyl)benzamide

ID: ALA4469805

Chembl Id: CHEMBL4469805

Cas Number: 1694633-51-6

PubChem CID: 117993993

Max Phase: Preclinical

Molecular Formula: C20H14ClF3N2O5S

Molecular Weight: 486.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1

Standard InChI:  InChI=1S/C20H14ClF3N2O5S/c1-30-17-8-13(19(27)26-32(2,28)29)16(24)7-12(17)10-5-14(21)20(25-9-10)31-18-6-11(22)3-4-15(18)23/h3-9H,1-2H3,(H,26,27)

Standard InChI Key:  PPKNTGHPZNLOFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4469805

   4-[5-Chloro-6-(2,5-difluorophenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-(methylsulfonyl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 486.86

Molecular Weight (Monoisotopic): 486.0264

AlogP: 4.31

#Rotatable Bonds: 6

Polar Surface Area: 94.59

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.00

CX Basic pKa: 0.63

CX LogP: 3.71

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -1.47

References

1. DiMauro EF, Altmann S, Berry LM, Bregman H, Chakka N, Chu-Moyer M, Bojic EF, Foti RS, Fremeau R, Gao H, Gunaydin H, Guzman-Perez A, Hall BE, Huang H, Jarosh M, Kornecook T, Lee J, Ligutti J, Liu D, Moyer BD, Ortuno D, Rose PE, Schenkel LB, Taborn K, Wang J, Wang Y, Yu V, Weiss MM..  (2016)  Application of a Parallel Synthetic Strategy in the Discovery of Biaryl Acyl Sulfonamides as Efficient and Selective NaV1.7 Inhibitors.,  59  (17): [PMID:27441383] [10.1021/acs.jmedchem.6b00425]

Source

Source(1):

• Scientific Literature