3-((1-benzylpiperidin-3-yl)methyl)-5-cyclopropyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine

ID: ALA2070730

Chembl Id: CHEMBL2070730

PubChem CID: 70690968

Max Phase: Preclinical

Molecular Formula: C20H25N7

Molecular Weight: 363.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(C2CC2)nc2c1nnn2CC1CCCN(Cc2ccccc2)C1

Standard InChI:  InChI=1S/C20H25N7/c21-18-17-20(23-19(22-18)16-8-9-16)27(25-24-17)13-15-7-4-10-26(12-15)11-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H2,21,22,23)

Standard InChI Key:  CDUYOUZHJFOBBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2070730

   3-[(1-Benzylpiperidin-3-yl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-amine

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: 363.47

Molecular Weight (Monoisotopic): 363.2171

AlogP: 2.59

#Rotatable Bonds: 5

Polar Surface Area: 85.75

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.29

CX LogP: 3.02

CX LogD: 1.14

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.65

References

1. DeNinno MP, Wright SW, Etienne JB, Olson TV, Rocke BN, Corbett JW, Kung DW, DiRico KJ, Andrews KM, Millham ML, Parker JC, Esler W, van Volkenburg M, Boyer DD, Houseknecht KL, Doran SD..  (2012)  Discovery of triazolopyrimidine-based PDE8B inhibitors: exceptionally ligand-efficient and lipophilic ligand-efficient compounds for the treatment of diabetes.,  22  (17): [PMID:22858141] [10.1016/j.bmcl.2012.06.079]

Source

Source(1):

• Scientific Literature