ID: ALA4851761

Max Phase: Preclinical

Molecular Formula: C19H19ClN2O7S

Molecular Weight: 454.89

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)NS(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1Cl

Standard InChI:  InChI=1S/C19H19ClN2O7S/c1-5-17(23)22-30(25,26)16-8-11(6-7-13(16)20)19(24)21-12-9-14(27-2)18(29-4)15(10-12)28-3/h5-10H,1H2,2-4H3,(H,21,24)(H,22,23)

Standard InChI Key:  IECGWPMGDFBCKZ-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: 454.89

Molecular Weight (Monoisotopic): 454.0601

AlogP: 2.61

#Rotatable Bonds: 8

Polar Surface Area: 120.03

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.35

CX Basic pKa:

CX LogP: 2.55

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.16

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