6-Benzyl-3-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA4086946

Chembl Id: CHEMBL4086946

PubChem CID: 132938296

Max Phase: Preclinical

Molecular Formula: C18H14N4O

Molecular Weight: 302.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c(Cc2ccccc2)c[nH]c2c(-c3ccccn3)cnn12

Standard InChI:  InChI=1S/C18H14N4O/c23-18-14(10-13-6-2-1-3-7-13)11-20-17-15(12-21-22(17)18)16-8-4-5-9-19-16/h1-9,11-12,20H,10H2

Standard InChI Key:  NSEGTDJUUQGMNZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4086946

   ---

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: 302.34

Molecular Weight (Monoisotopic): 302.1168

AlogP: 2.68

#Rotatable Bonds: 3

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.21

CX Basic pKa: 3.20

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -0.98

References

1. Guerrini G, Ciciani G, Daniele S, Di Cesare Mannelli L, Ghelardini C, Martini C, Selleri S..  (2017)  Synthesis and pharmacological evaluation of pyrazolo[1,5-a]pyrimidin-7(4H)-one derivatives as potential GABAA-R ligands.,  25  (6): [PMID:28237554] [10.1016/j.bmc.2017.02.013]

2. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source

Source(1):

• Scientific Literature