ID: ALA4846304

Max Phase: Preclinical

Molecular Formula: C9H6BrNO4S

Molecular Weight: 304.12

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1cc2cc(Br)ccc2oc1=O

Standard InChI:  InChI=1S/C9H6BrNO4S/c10-6-1-2-7-5(3-6)4-8(9(12)15-7)16(11,13)14/h1-4H,(H2,11,13,14)

Standard InChI Key:  JUGMWOUWMGUQQN-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: 304.12

Molecular Weight (Monoisotopic): 302.9201

AlogP: 1.20

#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: 7.39

CX Basic pKa:

CX LogP: 1.21

CX LogD: 0.96

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: -1.06

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