ID: ALA4876101

Max Phase: Preclinical

Molecular Formula: C9H5Cl2NO4S

Molecular Weight: 294.11

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O

Standard InChI:  InChI=1S/C9H5Cl2NO4S/c10-5-1-4-2-7(17(12,14)15)9(13)16-8(4)6(11)3-5/h1-3H,(H2,12,14,15)

Standard InChI Key:  ULIGWIVYSYNUDP-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: 294.11

Molecular Weight (Monoisotopic): 292.9316

AlogP: 1.75

#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: 1.65

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -1.26

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