ID: ALA4867602

Max Phase: Preclinical

Molecular Formula: C23H21ClN2O7S

Molecular Weight: 504.95

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(=O)c3ccccc3)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H21ClN2O7S/c1-31-18-12-16(13-19(32-2)21(18)33-3)25-22(27)15-9-10-17(24)20(11-15)34(29,30)26-23(28)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,25,27)(H,26,28)

Standard InChI Key:  NUTYPWOLOBDZRA-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: 504.95

Molecular Weight (Monoisotopic): 504.0758

AlogP: 3.74

#Rotatable Bonds: 8

Polar Surface Area: 120.03

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.24

CX Basic pKa:

CX LogP: 3.64

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.22

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