ID: ALA4874307

Max Phase: Preclinical

Molecular Formula: C13H9Cl2N3O5S

Molecular Weight: 390.20

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1Cl

Standard InChI:  InChI=1S/C13H9Cl2N3O5S/c14-9-3-1-7(5-12(9)24(16,22)23)13(19)17-11-4-2-8(18(20)21)6-10(11)15/h1-6H,(H,17,19)(H2,16,22,23)

Standard InChI Key:  OSJPWZCDCHWRIX-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: 390.20

Molecular Weight (Monoisotopic): 388.9640

AlogP: 2.80

#Rotatable Bonds: 4

Polar Surface Area: 132.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.85

CX Basic pKa:

CX LogP: 2.82

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -2.37

References

1. Wang X, Wu K, Fang L, Yang X, Zheng N, Du Z, Lu Y, Xie Z, Liu Z, Zuo Z, Ye F..  (2021)  Discovery of N-substituted sulfamoylbenzamide derivatives as novel inhibitors of STAT3 signaling pathway based on Niclosamide.,  218  [PMID:33774344] [10.1016/j.ejmech.2021.113362]

Source

Source(1):

• Scientific Literature