N-(4-hydroxyphenyl)-9,10-dioxo-anthracene-2-sulfonamide

ID: ALA4789066

Chembl Id: CHEMBL4789066

Cas Number: 825611-06-1

PubChem CID: 7113153

Max Phase: Preclinical

Molecular Formula: C20H13NO5S

Molecular Weight: 379.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)Nc3ccc(O)cc3)ccc21

Standard InChI:  InChI=1S/C20H13NO5S/c22-13-7-5-12(6-8-13)21-27(25,26)14-9-10-17-18(11-14)20(24)16-4-2-1-3-15(16)19(17)23/h1-11,21-22H

Standard InChI Key:  CQXWZOXSWDZDPK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4789066

   N-(4-hydroxyphenyl)-9,10-dioxoanthracene-2-sulfonamide

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

Calculated Properties

Molecular Weight: 379.39

Molecular Weight (Monoisotopic): 379.0514

AlogP: 2.97

#Rotatable Bonds: 3

Polar Surface Area: 100.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.70

CX Basic pKa: ┄

CX LogP: 3.10

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -0.61

References

1. Huang M,Chen Z,Zhang L,Huang Z,Chen Y,Xu J,Zhang J,Shu X.  (2016)  Screening and biological evaluation of a novel STAT3 signaling pathway inhibitor against cancer.,  26  (21.0): [PMID:27727126] [10.1016/j.bmcl.2016.09.073]

Source

Source(1):

• Scientific Literature