ID: ALA4551138

Max Phase: Preclinical

Molecular Formula: C19H16N2OS

Molecular Weight: 320.42

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1

Standard InChI:  InChI=1S/C19H16N2OS/c1-2-18(22)21(13-15-9-5-3-6-10-15)19-20-17(14-23-19)16-11-7-4-8-12-16/h2-12,14H,1,13H2

Standard InChI Key:  PGJCDZLJDSGLIH-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: 320.42

Molecular Weight (Monoisotopic): 320.0983

AlogP: 4.53

#Rotatable Bonds: 5

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -1.44

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