ID: ALA2324867

Max Phase: Preclinical

Molecular Formula: C11H11N5O2S2

Molecular Weight: 309.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(/C=N\NC(=O)Nc2nnc(S)s2)c1

Standard InChI:  InChI=1S/C11H11N5O2S2/c1-18-8-4-2-3-7(5-8)6-12-14-9(17)13-10-15-16-11(19)20-10/h2-6H,1H3,(H,16,19)(H2,13,14,15,17)/b12-6-

Standard InChI Key:  UYHORNAFBURWKB-SDQBBNPISA-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: 309.38

Molecular Weight (Monoisotopic): 309.0354

AlogP: 1.99

#Rotatable Bonds: 4

Polar Surface Area: 88.50

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.21

CX Basic pKa: 0.45

CX LogP: 2.10

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.35

Np Likeness Score: -2.45

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