ID: ALA4876676

Max Phase: Preclinical

Molecular Formula: C22H19Cl2N3O7S

Molecular Weight: 540.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(=O)c3ccc(Cl)nc3)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H19Cl2N3O7S/c1-32-16-9-14(10-17(33-2)20(16)34-3)26-21(28)12-4-6-15(23)18(8-12)35(30,31)27-22(29)13-5-7-19(24)25-11-13/h4-11H,1-3H3,(H,26,28)(H,27,29)

Standard InChI Key:  MGZLBOMWAMMYHK-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: 540.38

Molecular Weight (Monoisotopic): 539.0321

AlogP: 3.79

#Rotatable Bonds: 8

Polar Surface Area: 132.92

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.17

CX Basic pKa:

CX LogP: 3.25

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.41

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