ID: ALA4556201

Max Phase: Preclinical

Molecular Formula: C13H12N2O2S

Molecular Weight: 260.32

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1nc(-c2ccccc2OC)cs1

Standard InChI:  InChI=1S/C13H12N2O2S/c1-3-12(16)15-13-14-10(8-18-13)9-6-4-5-7-11(9)17-2/h3-8H,1H2,2H3,(H,14,15,16)

Standard InChI Key:  LOGVRRPIAYXNRW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 260.32

Molecular Weight (Monoisotopic): 260.0619

AlogP: 2.94

#Rotatable Bonds: 4

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.08

CX Basic pKa:

CX LogP: 3.19

CX LogD: 3.11

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -1.48

References

1. Dai W, Samanta S, Xue D, Petrunak EM, Stuckey JA, Han Y, Sun D, Wu Y, Neamati N..  (2019)  Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors.,  62  (6): [PMID:30735370] [10.1021/acs.jmedchem.8b01960]

Source

Source(1):

• Scientific Literature