ID: ALA4174550

Max Phase: Preclinical

Molecular Formula: C8H8N4O

Molecular Weight: 176.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1nnc(-c2ccncc2)o1

Standard InChI:  InChI=1S/C8H8N4O/c1-9-8-12-11-7(13-8)6-2-4-10-5-3-6/h2-5H,1H3,(H,9,12)

Standard InChI Key:  RRRPMOBHSGZNGZ-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: 176.18

Molecular Weight (Monoisotopic): 176.0698

AlogP: 1.17

#Rotatable Bonds: 2

Polar Surface Area: 63.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.81

CX Basic pKa: 2.74

CX LogP: -0.08

CX LogD: -0.08

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.74

Np Likeness Score: -1.65

References

1. Vosátka R, Krátký M, Švarcová M, Janoušek J, Stolaříková J, Madacki J, Huszár S, Mikušová K, Korduláková J, Trejtnar F, Vinšová J..  (2018)  New lipophilic isoniazid derivatives and their 1,3,4-oxadiazole analogues: Synthesis, antimycobacterial activity and investigation of their mechanism of action.,  151  [PMID:29679902] [10.1016/j.ejmech.2018.04.017]

Source

Source(1):

• Scientific Literature