ID: ALA4583202

Max Phase: Preclinical

Molecular Formula: C14H12N2O3S

Molecular Weight: 288.33

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)N(CC(=O)O)c1nc(-c2ccccc2)cs1

Standard InChI:  InChI=1S/C14H12N2O3S/c1-2-12(17)16(8-13(18)19)14-15-11(9-20-14)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,18,19)

Standard InChI Key:  UZKULNUBKWARRS-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: 288.33

Molecular Weight (Monoisotopic): 288.0569

AlogP: 2.41

#Rotatable Bonds: 5

Polar Surface Area: 70.50

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.25

CX Basic pKa:

CX LogP: 2.69

CX LogD: -0.31

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.24

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