ID: ALA4864030

Max Phase: Preclinical

Molecular Formula: C25H25ClN2O9S

Molecular Weight: 565.00

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(=O)c3c(OC)cccc3OC)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C25H25ClN2O9S/c1-33-17-7-6-8-18(34-2)22(17)25(30)28-38(31,32)21-11-14(9-10-16(21)26)24(29)27-15-12-19(35-3)23(37-5)20(13-15)36-4/h6-13H,1-5H3,(H,27,29)(H,28,30)

Standard InChI Key:  IXPSESFFTPBXDF-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: 565.00

Molecular Weight (Monoisotopic): 564.0969

AlogP: 3.75

#Rotatable Bonds: 10

Polar Surface Area: 138.49

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.05

CX Basic pKa:

CX LogP: 3.33

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -1.05

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