4-methyl-2-phenyl-8-(pyrimidin-5-yl)pyrazolo[1,5-a]quinazolin-5(4H)-one

ID: ALA3288676

Chembl Id: CHEMBL3288676

PubChem CID: 86298614

Max Phase: Preclinical

Molecular Formula: C21H15N5O

Molecular Weight: 353.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2ccc(-c3cncnc3)cc2n2nc(-c3ccccc3)cc12

Standard InChI:  InChI=1S/C21H15N5O/c1-25-20-10-18(14-5-3-2-4-6-14)24-26(20)19-9-15(7-8-17(19)21(25)27)16-11-22-13-23-12-16/h2-13H,1H3

Standard InChI Key:  KDSQZTJITSCKHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3288676

   4-Methyl-2-phenyl-8-pyrimidin-5-ylpyrazolo[1,5-a]quinazolin-5-one

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: 353.39

Molecular Weight (Monoisotopic): 353.1277

AlogP: 3.31

#Rotatable Bonds: 2

Polar Surface Area: 65.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.23

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -1.16

References

1. Wenthur CJ, Morrison RD, Daniels JS, Conn PJ, Lindsley CW..  (2014)  Synthesis and SAR of substituted pyrazolo[1,5-a]quinazolines as dual mGlu(2)/mGlu(3) NAMs.,  24  (12): [PMID:24794112] [10.1016/j.bmcl.2014.04.051]

Source

Source(1):

• Scientific Literature