ID: ALA4555732

Max Phase: Preclinical

Molecular Formula: C16H16N2O3S

Molecular Weight: 316.38

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C16H16N2O3S/c1-3-14(19)18(10-15(20)21-4-2)16-17-13(11-22-16)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3

Standard InChI Key:  DICLNTUULJOZSN-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: 316.38

Molecular Weight (Monoisotopic): 316.0882

AlogP: 2.89

#Rotatable Bonds: 6

Polar Surface Area: 59.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -1.45

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