ID: ALA4472921

Max Phase: Preclinical

Molecular Formula: C11H13ClN2O3S

Molecular Weight: 288.76

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1

Standard InChI:  InChI=1S/C11H13ClN2O3S/c1-4-11(15)13-8-5-6-9(12)10(7-8)18(16,17)14(2)3/h4-7H,1H2,2-3H3,(H,13,15)

Standard InChI Key:  LVXJKSBCPCDTED-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: 288.76

Molecular Weight (Monoisotopic): 288.0335

AlogP: 1.71

#Rotatable Bonds: 4

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.62

CX LogD: 1.62

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -2.07

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]

2. Xie Y, Tummala P, Oakley AJ, Deora GS, Nakano Y, Rooke M, Cuellar ME, Strasser JM, Dahlin JL, Walters MA, Casarotto MG, Board PG, Baell JB..  (2020)  Development of Benzenesulfonamide Derivatives as Potent Glutathione Transferase Omega-1 Inhibitors.,  63  (6): [PMID:32105470] [10.1021/acs.jmedchem.9b01391]

Source

Source(1):

• Scientific Literature