ID: ALA180750

Max Phase: Preclinical

Molecular Formula: C17H12N6O2

Molecular Weight: 332.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(C#CCOc2cccnc2)cn2nc(-c3ccco3)nc12

Standard InChI:  InChI=1S/C17H12N6O2/c18-15-17-21-16(14-6-3-9-25-14)22-23(17)11-12(20-15)4-2-8-24-13-5-1-7-19-10-13/h1,3,5-7,9-11H,8H2,(H2,18,20)

Standard InChI Key:  BNOICFNZOZUVII-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: 332.32

Molecular Weight (Monoisotopic): 332.1022

AlogP: 1.79

#Rotatable Bonds: 3

Polar Surface Area: 104.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.76

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.68

References

1. Yao G, Haque S, Sha L, Kumaravel G, Wang J, Engber TM, Whalley ET, Conlon PR, Chang H, Kiesman WF, Petter RC..  (2005)  Synthesis of alkyne derivatives of a novel triazolopyrazine as A(2A) adenosine receptor antagonists.,  15  (3): [PMID:15664803] [10.1016/j.bmcl.2004.11.062]

Source

Source(1):

• Scientific Literature