ID: ALA4515112

Max Phase: Preclinical

Molecular Formula: C13H11N3O4S2

Molecular Weight: 337.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(-c2noc(-c3csc(S(N)(=O)=O)c3)n2)c1

Standard InChI:  InChI=1S/C13H11N3O4S2/c1-19-10-4-2-3-8(5-10)12-15-13(20-16-12)9-6-11(21-7-9)22(14,17)18/h2-7H,1H3,(H2,14,17,18)

Standard InChI Key:  ICEIXYUDRPNZGB-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: 337.38

Molecular Weight (Monoisotopic): 337.0191

AlogP: 2.12

#Rotatable Bonds: 4

Polar Surface Area: 108.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.60

CX Basic pKa:

CX LogP: 2.41

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -2.01

References

1. Krasavin M, Shetnev A, Sharonova T, Baykov S, Kalinin S, Nocentini A, Sharoyko V, Poli G, Tuccinardi T, Presnukhina S, Tennikova TB, Supuran CT..  (2019)  Continued exploration of 1,2,4-oxadiazole periphery for carbonic anhydrase-targeting primary arene sulfonamides: Discovery of subnanomolar inhibitors of membrane-bound hCA IX isoform that selectively kill cancer cells in hypoxic environment.,  164  [PMID:30594030] [10.1016/j.ejmech.2018.12.049]

Source

Source(1):

• Scientific Literature