4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide

ID: ALA5287487

Chembl Id: CHEMBL5287487

Max Phase: Preclinical

Molecular Formula: C20H12ClNO6S

Molecular Weight: 429.84

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(Cl)cc1)c(O)c2O

Standard InChI:  InChI=1S/C20H12ClNO6S/c21-10-5-7-11(8-6-10)29(27,28)22-15-9-14-16(20(26)19(15)25)18(24)13-4-2-1-3-12(13)17(14)23/h1-9,22,25-26H

Standard InChI Key:  MWTMFTAKBRZAHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287487

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 429.84

Molecular Weight (Monoisotopic): 429.0074

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 120.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.73

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -0.35

References

1. Yang GJ, Tao F, Zhong HJ, Yang C, Chen J..  (2022)  Targeting PGAM1 in cancer: An emerging therapeutic opportunity.,  244  [PMID:36215859] [10.1016/j.ejmech.2022.114798]

Source

Source(1):

• Scientific Literature