S-2-Isobutyramidophenyl 2-methylpropanethioate

ID: ALA3774508

Chembl Id: CHEMBL3774508

PubChem CID: 53374865

Max Phase: Preclinical

Molecular Formula: C14H19NO2S

Molecular Weight: 265.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)Nc1ccccc1SC(=O)C(C)C

Standard InChI:  InChI=1S/C14H19NO2S/c1-9(2)13(16)15-11-7-5-6-8-12(11)18-14(17)10(3)4/h5-10H,1-4H3,(H,15,16)

Standard InChI Key:  CBTICXFNIGNHEP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774508

   S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate

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: 265.38

Molecular Weight (Monoisotopic): 265.1136

AlogP: 3.56

#Rotatable Bonds: 4

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.19

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -1.04

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