ID: ALA392816

Max Phase: Preclinical

Molecular Formula: C11H8N6O2S2

Molecular Weight: 320.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C1\C(=O)Nc2ccccc21)Nc1n[nH]c(=S)s1

Standard InChI:  InChI=1S/C11H8N6O2S2/c18-8-7(5-3-1-2-4-6(5)12-8)14-15-9(19)13-10-16-17-11(20)21-10/h1-4H,(H,17,20)(H,12,14,18)(H2,13,15,16,19)

Standard InChI Key:  RNMWXHQLUATZEX-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: 320.36

Molecular Weight (Monoisotopic): 320.0150

AlogP: 1.68

#Rotatable Bonds: 2

Polar Surface Area: 111.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.23

CX Basic pKa:

CX LogP: 1.87

CX LogD: 1.54

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.50

Np Likeness Score: -1.69

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