US8741907, 3::US9067945, 2

ID: ALA3661035

Chembl Id: CHEMBL3661035

PubChem CID: 135422930

Max Phase: Preclinical

Molecular Formula: C17H26N4O

Molecular Weight: 302.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)n1ncc2c(=O)[nH]c(CC3CCCCC3)nc21

Standard InChI:  InChI=1S/C17H26N4O/c1-3-13(4-2)21-16-14(11-18-21)17(22)20-15(19-16)10-12-8-6-5-7-9-12/h11-13H,3-10H2,1-2H3,(H,19,20,22)

Standard InChI Key:  GXWSVMJGLJNVHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3661035

   ---

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: 302.42

Molecular Weight (Monoisotopic): 302.2107

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 63.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.23

CX Basic pKa: 0.46

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -1.22

References

1.  (2014)  Alkyl-substituted pyrazolopyrimidines, 

2.  (2015)  Selective phosphodiesterase 9A inhibitors as medicaments for improving cognitive processes, 

Source

Source(1):

• BindingDB Database