(R)-5-Benzyl-1-(tert-butyl)-6-((1-(4-chlorophenyl)ethyl)amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

ID: ALA4640793

Chembl Id: CHEMBL4640793

PubChem CID: 156015937

Max Phase: Preclinical

Molecular Formula: C24H26ClN5O

Molecular Weight: 435.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccccc1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C24H26ClN5O/c1-16(18-10-12-19(25)13-11-18)27-23-28-21-20(14-26-30(21)24(2,3)4)22(31)29(23)15-17-8-6-5-7-9-17/h5-14,16H,15H2,1-4H3,(H,27,28)/t16-/m1/s1

Standard InChI Key:  LXNGGQJZNQYUJZ-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA4640793

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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: 435.96

Molecular Weight (Monoisotopic): 435.1826

AlogP: 5.22

#Rotatable Bonds: 5

Polar Surface Area: 64.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.36

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.65

References

1. Wu Y, Tian YJ, Le ML, Zhang SR, Zhang C, Huang MX, Jiang MY, Zhang B, Luo HB..  (2020)  Discovery of Novel Selective and Orally Bioavailable Phosphodiesterase-1 Inhibitors for the Efficient Treatment of Idiopathic Pulmonary Fibrosis.,  63  (14): [PMID:32603117] [10.1021/acs.jmedchem.0c00711]

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