ID: ALA4572743

Max Phase: Preclinical

Molecular Formula: C18H19N3O3S

Molecular Weight: 357.44

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)N(CC(=O)N1CCOCC1)c1nc(-c2ccccc2)cs1

Standard InChI:  InChI=1S/C18H19N3O3S/c1-2-16(22)21(12-17(23)20-8-10-24-11-9-20)18-19-15(13-25-18)14-6-4-3-5-7-14/h2-7,13H,1,8-12H2

Standard InChI Key:  KULFNYNZXKBPJY-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: 357.44

Molecular Weight (Monoisotopic): 357.1147

AlogP: 2.19

#Rotatable Bonds: 5

Polar Surface Area: 62.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.79

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