ID: ALA2324862

Max Phase: Preclinical

Molecular Formula: C11H10ClN5OS2

Molecular Weight: 327.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N/NC(=O)Nc1nnc(S)s1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C11H10ClN5OS2/c1-6(7-2-4-8(12)5-3-7)14-15-9(18)13-10-16-17-11(19)20-10/h2-5H,1H3,(H,17,19)(H2,13,15,16,18)/b14-6-

Standard InChI Key:  ZFQFPYLMIYXQLH-NSIKDUERSA-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: 327.82

Molecular Weight (Monoisotopic): 327.0015

AlogP: 3.03

#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: 6.26

CX Basic pKa:

CX LogP: 2.70

CX LogD: 1.34

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.35

Np Likeness Score: -2.51

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