6-(1-(4-chlorophenyl)ethylamino)-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one

ID: ALA4642517

Chembl Id: CHEMBL4642517

PubChem CID: 136969934

Max Phase: Preclinical

Molecular Formula: C18H20ClN5O

Molecular Weight: 357.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)

Standard InChI Key:  FIUCLBJMUGCQTF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4642517

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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: 357.85

Molecular Weight (Monoisotopic): 357.1356

AlogP: 4.06

#Rotatable Bonds: 4

Polar Surface Area: 75.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.59

CX Basic pKa: 1.59

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.58

References

1. Zhang P, Jiang MY, Le ML, Zhang B, Zhou Q, Wu Y, Zhang C, Luo HB..  (2020)  Design, synthesis and evaluation of pyrazolopyrimidinone derivatives as novel PDE9A inhibitors for treatment of Alzheimer's disease.,  30  (14): [PMID:32527553] [10.1016/j.bmcl.2020.127254]

2. Nadur NF, de Azevedo LL, Caruso L, Graebin CS, Lacerda RB, Kümmerle AE..  (2021)  The long and winding road of designing phosphodiesterase inhibitors for the treatment of heart failure.,  212  [PMID:33412421] [10.1016/j.ejmech.2020.113123]

Source

Source(1):

• Scientific Literature