ID: ALA1900948

Max Phase: Preclinical

Molecular Formula: C11H9N5O

Molecular Weight: 227.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ncnc2c1nnn2Cc1ccccc1

Standard InChI:  InChI=1S/C11H9N5O/c17-11-9-10(12-7-13-11)16(15-14-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13,17)

Standard InChI Key:  GKILZMOZUNSGBZ-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: 227.23

Molecular Weight (Monoisotopic): 227.0807

AlogP: 0.98

#Rotatable Bonds: 2

Polar Surface Area: 76.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.93

CX Basic pKa:

CX LogP: 1.88

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.71

Np Likeness Score: -1.90

References

1. PubChem BioAssay data set, 

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

3. Marepu N, Yeturu S, Pal M..  (2018)  1,2,3-Triazole fused with pyridine/pyrimidine as new template for antimicrobial agents: Regioselective synthesis and identification of potent N-heteroarenes.,  28  (20): [PMID:30243590] [10.1016/j.bmcl.2018.09.021]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• AstraZeneca Deposited Data