ID: ALA2261479

Max Phase: Preclinical

Molecular Formula: C15H11Cl3N4S

Molecular Weight: 385.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nn1c(Sc2ccc(C(Cl)(Cl)Cl)cc2)nnc1-c1ccccc1

Standard InChI:  InChI=1S/C15H11Cl3N4S/c16-15(17,18)11-6-8-12(9-7-11)23-14-21-20-13(22(14)19)10-4-2-1-3-5-10/h1-9H,19H2

Standard InChI Key:  JVTJBWGWUSBRSR-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: 385.71

Molecular Weight (Monoisotopic): 383.9770

AlogP: 4.64

#Rotatable Bonds: 3

Polar Surface Area: 56.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.61

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -1.75

References

1. Sahoo PK, Sharma R, Pattanayak P.  (2010)  Synthesis and evaluation of 4-amino-5-phenyl-4H-[1,2,4]-triazole-3-thiol derivatives as antimicrobial agents,  19  (2): [10.1007/s00044-009-9178-8]

Source

Source(1):

• Scientific Literature