ID: ALA2261751

Max Phase: Preclinical

Molecular Formula: C14H10N6O4S

Molecular Weight: 358.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nn1c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nnc1-c1ccccc1

Standard InChI:  InChI=1S/C14H10N6O4S/c15-18-13(9-4-2-1-3-5-9)16-17-14(18)25-12-7-6-10(19(21)22)8-11(12)20(23)24/h1-8H,15H2

Standard InChI Key:  ZJGKYLNHVBVWPO-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: 358.34

Molecular Weight (Monoisotopic): 358.0484

AlogP: 2.63

#Rotatable Bonds: 5

Polar Surface Area: 143.01

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.59

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: -2.16

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