ID: ALA4850748

Max Phase: Preclinical

Molecular Formula: C14H11Cl3N2O3S

Molecular Weight: 393.68

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1cc(C(=O)NCc2cccc(Cl)c2Cl)ccc1Cl

Standard InChI:  InChI=1S/C14H11Cl3N2O3S/c15-10-5-4-8(6-12(10)23(18,21)22)14(20)19-7-9-2-1-3-11(16)13(9)17/h1-6H,7H2,(H,19,20)(H2,18,21,22)

Standard InChI Key:  JWUOZHBKBAJCDC-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: 393.68

Molecular Weight (Monoisotopic): 391.9556

AlogP: 3.22

#Rotatable Bonds: 4

Polar Surface Area: 89.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.86

CX Basic pKa:

CX LogP: 3.19

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -2.07

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