ID: ALA4865145

Max Phase: Preclinical

Molecular Formula: C15H15ClN2O4S

Molecular Weight: 354.82

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(CNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1

Standard InChI:  InChI=1S/C15H15ClN2O4S/c1-22-12-5-2-10(3-6-12)9-18-15(19)11-4-7-13(16)14(8-11)23(17,20)21/h2-8H,9H2,1H3,(H,18,19)(H2,17,20,21)

Standard InChI Key:  VPAPQLWBVUWNIY-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: 354.82

Molecular Weight (Monoisotopic): 354.0441

AlogP: 1.93

#Rotatable Bonds: 5

Polar Surface Area: 98.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.86

CX Basic pKa:

CX LogP: 1.82

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -1.83

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