(R)-3-(1-(4-tert-butylphenyl)ethyl)-1-(2-fluoroethyl)-5-methyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one

ID: ALA4871796

Chembl Id: CHEMBL4871796

PubChem CID: 137305672

Max Phase: Preclinical

Molecular Formula: C20H25FN4O

Molecular Weight: 356.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c([C@H](C)c3ccc(C(C)(C)C)cc3)nn(CCF)c2c(=O)[nH]1

Standard InChI:  InChI=1S/C20H25FN4O/c1-12(14-6-8-15(9-7-14)20(3,4)5)16-17-18(25(24-16)11-10-21)19(26)23-13(2)22-17/h6-9,12H,10-11H2,1-5H3,(H,22,23,26)/t12-/m1/s1

Standard InChI Key:  BJQIRHYYUPTLHG-GFCCVEGCSA-N

Alternative Forms

1. Parent:

   

   ALA4871796

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 356.45

Molecular Weight (Monoisotopic): 356.2012

AlogP: 3.85

#Rotatable Bonds: 4

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: 9.44

CX Basic pKa: ┄

CX LogP: 3.38

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -1.18

References

1. Morriello GJ, Dwyer MP, Chen Y, Ginetti AT, Xu S, Lu J, Abeywickrema P, Wang D, Crespo A, Cabalu TD, Wilson JE, Stachel SJ, Paone DV, Sinz C..  (2021)  Discovery of novel N-1 substituted pyrazolopyrimidinones as potent, selective PDE2 inhibitors.,  44  [PMID:33991626] [10.1016/j.bmcl.2021.128082]

Source

Source(1):

• Scientific Literature