ID: ALA183518

Max Phase: Preclinical

Molecular Formula: C17H19N5O2

Molecular Weight: 325.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)OC(C)(C)C

Standard InChI:  InChI=1S/C17H19N5O2/c1-11(24-17(2,3)4)7-8-12-10-22-16(14(18)19-12)20-15(21-22)13-6-5-9-23-13/h5-6,9-11H,1-4H3,(H2,18,19)

Standard InChI Key:  PIEILBGQUBBMFZ-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: 325.37

Molecular Weight (Monoisotopic): 325.1539

AlogP: 2.52

#Rotatable Bonds: 2

Polar Surface Area: 91.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.05

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