ID: ALA4871960

Max Phase: Preclinical

Molecular Formula: C21H23ClN2O7S

Molecular Weight: 482.94

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C21H23ClN2O7S/c1-12(2)8-19(25)24-32(27,28)18-9-13(6-7-15(18)22)21(26)23-14-10-16(29-3)20(31-5)17(11-14)30-4/h6-11H,1-5H3,(H,23,26)(H,24,25)

Standard InChI Key:  GDCHPOPTYPSPIK-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: 482.94

Molecular Weight (Monoisotopic): 482.0914

AlogP: 3.39

#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: 3.33

CX Basic pKa:

CX LogP: 3.18

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.00

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