2-chloro-N-(4-chloro-3-(3-hydroxyphenylcarbamoyl)phenyl)-4-(methylsulfonyl)benzamide

ID: ALA3126707

Chembl Id: CHEMBL3126707

PubChem CID: 76311004

Max Phase: Preclinical

Molecular Formula: C21H16Cl2N2O5S

Molecular Weight: 479.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cccc(O)c3)c2)c(Cl)c1

Standard InChI:  InChI=1S/C21H16Cl2N2O5S/c1-31(29,30)15-6-7-16(19(23)11-15)20(27)25-13-5-8-18(22)17(10-13)21(28)24-12-3-2-4-14(26)9-12/h2-11,26H,1H3,(H,24,28)(H,25,27)

Standard InChI Key:  PNBPPSKEUWGJOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3126707

   2-chloro-5-[(2-chloro-4-methylsulfonylbenzoyl)amino]-N-(3-hydroxyphenyl)benzamide

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: 479.34

Molecular Weight (Monoisotopic): 478.0157

AlogP: 4.61

#Rotatable Bonds: 5

Polar Surface Area: 112.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.23

CX Basic pKa: ┄

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.53

References

1. Wu TM, Wang DC, Xiang P, Zhang JN, Sang YX, Lin HJ, Chen J, Xie G, Song H, Zhao YL, Xie YM..  (2014)  Synthesis and biological evaluation of novel benzamide derivatives as potent smoothened antagonists.,  24  (5): [PMID:24491459] [10.1016/j.bmcl.2014.01.006]

Source

Source(1):

• Scientific Literature