ID: ALA426053

Max Phase: Preclinical

Molecular Formula: C18H21N5O2

Molecular Weight: 339.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H21N5O2/c1-12(2)6-8-18(3,24)9-7-13-11-23-17(15(19)20-13)21-16(22-23)14-5-4-10-25-14/h4-5,10-12,24H,6,8H2,1-3H3,(H2,19,20)

Standard InChI Key:  SFXTYRQQTWSQQF-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: 339.40

Molecular Weight (Monoisotopic): 339.1695

AlogP: 2.51

#Rotatable Bonds: 4

Polar Surface Area: 102.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.30

CX Basic pKa:

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -0.85

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