N-(2-mercaptophenyl)benzamide

ID: ALA3774514

Chembl Id: CHEMBL3774514

Cas Number: 1020-40-2

PubChem CID: 245729

Max Phase: Preclinical

Molecular Formula: C13H11NOS

Molecular Weight: 229.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1S)c1ccccc1

Standard InChI:  InChI=1S/C13H11NOS/c15-13(10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)16/h1-9,16H,(H,14,15)

Standard InChI Key:  YGJHOWOEBFBOSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774514

   Benzamidobenzenethiol

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: 229.30

Molecular Weight (Monoisotopic): 229.0561

AlogP: 3.23

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.02

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -1.29

References

1. Uesato S, Matsuura Y, Matsue S, Sumiyoshi T, Hirata Y, Takemoto S, Kawaratani Y, Yamai Y, Ishida K, Sasaki T, Enari M..  (2016)  Discovery of new low-molecular-weight p53-Mdmx disruptors and their anti-cancer activities.,  24  (8): [PMID:27010502] [10.1016/j.bmc.2016.03.021]

Source

Source(1):

• Scientific Literature