SID859422

ID: ALA1366321

Chembl Id: CHEMBL1366321

PubChem CID: 660714

Max Phase: Preclinical

Molecular Formula: C14H14N6O

Molecular Weight: 282.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-n2nnc3c(N4CCOCC4)ncnc32)cc1

Standard InChI:  InChI=1S/C14H14N6O/c1-2-4-11(5-3-1)20-14-12(17-18-20)13(15-10-16-14)19-6-8-21-9-7-19/h1-5,10H,6-9H2

Standard InChI Key:  GJQPNMSIKFOZTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1366321

   4-(3-Phenyltriazolo[4,5-d]pyrimidin-7-yl)morpholine

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

Calculated Properties

Molecular Weight: 282.31

Molecular Weight (Monoisotopic): 282.1229

AlogP: 1.05

#Rotatable Bonds: 2

Polar Surface Area: 68.96

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.42

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.70

Np Likeness Score: -2.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays