ID: ALA2324863

Max Phase: Preclinical

Molecular Formula: C9H15N5OS2

Molecular Weight: 273.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(CC(C)C)=N/NC(=O)Nc1nnc(S)s1

Standard InChI:  InChI=1S/C9H15N5OS2/c1-5(2)4-6(3)11-12-7(15)10-8-13-14-9(16)17-8/h5H,4H2,1-3H3,(H,14,16)(H2,10,12,13,15)/b11-6-

Standard InChI Key:  SGTLBLSHYXLNHB-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: 273.39

Molecular Weight (Monoisotopic): 273.0718

AlogP: 2.37

#Rotatable Bonds: 4

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: 6.30

CX Basic pKa: 0.55

CX LogP: 2.11

CX LogD: 0.79

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.34

Np Likeness Score: -2.15

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