ID: ALA2324865

Max Phase: Preclinical

Molecular Formula: C10H9N5OS2

Molecular Weight: 279.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C\c1ccccc1)Nc1nnc(S)s1

Standard InChI:  InChI=1S/C10H9N5OS2/c16-8(12-9-14-15-10(17)18-9)13-11-6-7-4-2-1-3-5-7/h1-6H,(H,15,17)(H2,12,13,14,16)/b11-6-

Standard InChI Key:  LENKNOYOCGHKCP-WDZFZDKYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 279.35

Molecular Weight (Monoisotopic): 279.0249

AlogP: 1.98

#Rotatable Bonds: 3

Polar Surface Area: 79.27

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.22

CX Basic pKa: 0.58

CX LogP: 2.25

CX LogD: 0.83

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.35

Np Likeness Score: -2.61

References

1. Pan P, Vermelho AB, Capaci Rodrigues G, Scozzafava A, Tolvanen ME, Parkkila S, Capasso C, Supuran CT..  (2013)  Cloning, characterization, and sulfonamide and thiol inhibition studies of an α-carbonic anhydrase from Trypanosoma cruzi, the causative agent of Chagas disease.,  56  (4): [PMID:23391336] [10.1021/jm4000616]

2. Syrjänen L, Vermelho AB, Rodrigues Ide A, Corte-Real S, Salonen T, Pan P, Vullo D, Parkkila S, Capasso C, Supuran CT..  (2013)  Cloning, characterization, and inhibition studies of a β-carbonic anhydrase from Leishmania donovani chagasi, the protozoan parasite responsible for leishmaniasis.,  56  (18): [PMID:23977960] [10.1021/jm400939k]

Source

Source(1):

• Scientific Literature