ID: ALA237422

Max Phase: Preclinical

Molecular Formula: C3H5N5OS2

Molecular Weight: 191.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  NNC(=O)Nc1n[nH]c(=S)s1

Standard InChI:  InChI=1S/C3H5N5OS2/c4-6-1(9)5-2-7-8-3(10)11-2/h4H2,(H,8,10)(H2,5,6,7,9)

Standard InChI Key:  TWYZXRQRSYNTBL-UHFFFAOYSA-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: 191.24

Molecular Weight (Monoisotopic): 190.9936

AlogP: 0.20

#Rotatable Bonds: 1

Polar Surface Area: 95.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.23

CX Basic pKa: 2.91

CX LogP: 0.17

CX LogD: -0.16

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.22

Np Likeness Score: -2.32

References

1. Abdel-Hamid MK, Abdel-Hafez AA, El-Koussi NA, Mahfouz NM, Innocenti A, Supuran CT..  (2007)  Design, synthesis, and docking studies of new 1,3,4-thiadiazole-2-thione derivatives with carbonic anhydrase inhibitory activity.,  15  (22): [PMID:17822907] [10.1016/j.bmc.2007.07.044]

2. 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]

3. 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