ID: ALA2261480

Max Phase: Preclinical

Molecular Formula: C14H11ClN4S

Molecular Weight: 302.79

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H11ClN4S/c15-11-6-8-12(9-7-11)20-14-18-17-13(19(14)16)10-4-2-1-3-5-10/h1-9H,16H2

Standard InChI Key:  VAUUFPBFAYCATM-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: 302.79

Molecular Weight (Monoisotopic): 302.0393

AlogP: 3.46

#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: 3.43

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -2.21

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