ID: ALA3098271

Max Phase: Preclinical

Molecular Formula: C13H8Cl2N6S

Molecular Weight: 351.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Sc1nnc(-c2cnccn2)n1/N=C/c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C13H8Cl2N6S/c14-9-2-1-8(10(15)5-9)6-18-21-12(19-20-13(21)22)11-7-16-3-4-17-11/h1-7H,(H,20,22)/b18-6+

Standard InChI Key:  VZKOQBPCDCBJBH-NGYBGAFCSA-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: 351.22

Molecular Weight (Monoisotopic): 349.9908

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 68.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.74

CX Basic pKa:

CX LogP: 2.33

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -2.48

References

1. Zhang F, Wen Q, Wang SF, Shahla Karim B, Yang YS, Liu JJ, Zhang WM, Zhu HL..  (2014)  Design, synthesis and antibacterial activities of 5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol derivatives containing Schiff base formation as FabH inhibitory.,  24  (1): [PMID:24332628] [10.1016/j.bmcl.2013.11.079]

2. Patil SR, Asrondkar A, Patil V, Sangshetti JN, Kalam Khan FA, Damale MG, Patil RH, Bobade AS, Shinde DB..  (2017)  Antileishmanial potential of fused 5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiols: Synthesis, biological evaluations and computational studies.,  27  (16): [PMID:28693910] [10.1016/j.bmcl.2017.06.053]

Source

Source(1):

• Scientific Literature