N-(2-Mercaptophenyl)isobutyramide

ID: ALA3775815

Chembl Id: CHEMBL3775815

PubChem CID: 22973163

Max Phase: Preclinical

Molecular Formula: C10H13NOS

Molecular Weight: 195.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)Nc1ccccc1S

Standard InChI:  InChI=1S/C10H13NOS/c1-7(2)10(12)11-8-5-3-4-6-9(8)13/h3-7,13H,1-2H3,(H,11,12)

Standard InChI Key:  NWYNQWTUKVVKIY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775815

   2-methyl-N-(2-sulfanylphenyl)propanamide

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: 195.29

Molecular Weight (Monoisotopic): 195.0718

AlogP: 2.57

#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: 6.30

CX Basic pKa: ┄

CX LogP: 2.55

CX LogD: 1.58

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: -1.28

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