ID: ALA179947

Max Phase: Preclinical

Molecular Formula: C18H19N5O

Molecular Weight: 321.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(C#CCC2CCCCC2)cn2nc(-c3ccco3)nc12

Standard InChI:  InChI=1S/C18H19N5O/c19-16-18-21-17(15-10-5-11-24-15)22-23(18)12-14(20-16)9-4-8-13-6-2-1-3-7-13/h5,10-13H,1-3,6-8H2,(H2,19,20)

Standard InChI Key:  BNOJPYWGZKJFRQ-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: 321.38

Molecular Weight (Monoisotopic): 321.1590

AlogP: 3.29

#Rotatable Bonds: 2

Polar Surface Area: 82.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -0.95

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