ID: ALA4857313

Max Phase: Preclinical

Molecular Formula: C13H9NO4S

Molecular Weight: 275.29

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1cc2c(ccc3ccccc32)oc1=O

Standard InChI:  InChI=1S/C13H9NO4S/c14-19(16,17)12-7-10-9-4-2-1-3-8(9)5-6-11(10)18-13(12)15/h1-7H,(H2,14,16,17)

Standard InChI Key:  OQXNZVITQQXASN-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: 275.29

Molecular Weight (Monoisotopic): 275.0252

AlogP: 1.59

#Rotatable Bonds: 1

Polar Surface Area: 90.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.38

CX Basic pKa:

CX LogP: 1.44

CX LogD: 1.17

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.54

Np Likeness Score: -0.75

References

1. Dar'in D, Kantin G, Kalinin S, Sharonova T, Bunev A, Ostapenko GI, Nocentini A, Sharoyko V, Supuran CT, Krasavin M..  (2021)  Investigation of 3-sulfamoyl coumarins against cancer-related IX and XII isoforms of human carbonic anhydrase as well as cancer cells leads to the discovery of 2-oxo-2H-benzo[h]chromene-3-sulfonamide - A new caspase-activating proapoptotic agent.,  222  [PMID:34147910] [10.1016/j.ejmech.2021.113589]

Source

Source(1):

• Scientific Literature