ID: ALA2324861

Max Phase: Preclinical

Molecular Formula: C10H8BrN5OS2

Molecular Weight: 358.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C\c1cccc(Br)c1)Nc1nnc(S)s1

Standard InChI:  InChI=1S/C10H8BrN5OS2/c11-7-3-1-2-6(4-7)5-12-14-8(17)13-9-15-16-10(18)19-9/h1-5H,(H,16,18)(H2,13,14,15,17)/b12-5-

Standard InChI Key:  ALOJVSOBMWFXCI-XGICHPGQSA-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: 358.25

Molecular Weight (Monoisotopic): 356.9354

AlogP: 2.74

#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: 6.20

CX Basic pKa: 0.15

CX LogP: 3.02

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.34

Np Likeness Score: -2.74

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