(R)-1-cyclopentyl-6-(1-(2-hydroxy-4-methoxybenzylamino)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one

ID: ALA4547969

Chembl Id: CHEMBL4547969

PubChem CID: 155554168

Max Phase: Preclinical

Molecular Formula: C20H25N5O3

Molecular Weight: 383.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CN[C@H](C)c2nc3c(cnn3C3CCCC3)c(=O)[nH]2)c(O)c1

Standard InChI:  InChI=1S/C20H25N5O3/c1-12(21-10-13-7-8-15(28-2)9-17(13)26)18-23-19-16(20(27)24-18)11-22-25(19)14-5-3-4-6-14/h7-9,11-12,14,21,26H,3-6,10H2,1-2H3,(H,23,24,27)/t12-/m1/s1

Standard InChI Key:  DPPSRHLQBYNNJP-GFCCVEGCSA-N

Alternative Forms

1. Parent:

   

   ALA4547969

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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: 383.45

Molecular Weight (Monoisotopic): 383.1957

AlogP: 2.80

#Rotatable Bonds: 6

Polar Surface Area: 105.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.50

CX Basic pKa: 7.25

CX LogP: 1.72

CX LogD: 1.64

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.60

Np Likeness Score: -1.03

References

1. Zhang P, Xu S, Zhu Z, Xu J..  (2019)  Multi-target design strategies for the improved treatment of Alzheimer's disease.,  176  [PMID:31103902] [10.1016/j.ejmech.2019.05.020]

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