ID: ALA196258

Max Phase: Preclinical

Molecular Formula: C13H18N8

Molecular Weight: 286.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1

Standard InChI:  InChI=1S/C13H18N8/c1-3-4-5-6-9-17-11(14)10-12(18-9)20(2)13(19-10)21-15-7-8-16-21/h7-8H,3-6H2,1-2H3,(H2,14,17,18)

Standard InChI Key:  PYUBHJHQYILWFE-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: 286.34

Molecular Weight (Monoisotopic): 286.1654

AlogP: 1.26

#Rotatable Bonds: 5

Polar Surface Area: 100.33

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: 4.04

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: -1.08

References

1. Minetti P, Tinti MO, Carminati P, Castorina M, Di Cesare MA, Di Serio S, Gallo G, Ghirardi O, Giorgi F, Giorgi L, Piersanti G, Bartoccini F, Tarzia G..  (2005)  2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacological characterization.,  48  (22): [PMID:16250647] [10.1021/jm058018d]

Source

Source(1):

• Scientific Literature