ID: ALA4855281

Max Phase: Preclinical

Molecular Formula: C9H7NO5S

Molecular Weight: 241.22

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1cc2cccc(O)c2oc1=O

Standard InChI:  InChI=1S/C9H7NO5S/c10-16(13,14)7-4-5-2-1-3-6(11)8(5)15-9(7)12/h1-4,11H,(H2,10,13,14)

Standard InChI Key:  UCXIMYMSJFOLGM-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: 241.22

Molecular Weight (Monoisotopic): 241.0045

AlogP: 0.15

#Rotatable Bonds: 1

Polar Surface Area: 110.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.39

CX Basic pKa:

CX LogP: 0.79

CX LogD: 0.53

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: -0.31

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