2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-ethylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-4-one

ID: ALA5283900

Chembl Id: CHEMBL5283900

Max Phase: Preclinical

Molecular Formula: C22H25N7O

Molecular Weight: 403.49

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2ccc3nc(-c4cc5c(C)nc(C)cn5n4)cc(=O)n3c2)CC1

Standard InChI:  InChI=1S/C22H25N7O/c1-4-26-7-9-27(10-8-26)17-5-6-21-24-18(12-22(30)28(21)14-17)19-11-20-16(3)23-15(2)13-29(20)25-19/h5-6,11-14H,4,7-10H2,1-3H3

Standard InChI Key:  CTRKFPRBODSBDX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283900

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 403.49

Molecular Weight (Monoisotopic): 403.2121

AlogP: 2.16

#Rotatable Bonds: 3

Polar Surface Area: 71.04

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.78

CX LogP: 0.78

CX LogD: 0.25

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.93

References

1. Palacios DS..  (2022)  Drug Hunting at the Nexus of Medicinal Chemistry and Chemical Biology and the Discovery of Novel Therapeutic Modalities.,  65  (20.0): [PMID:36206538] [10.1021/acs.jmedchem.2c01491]

Source

Source(1):

• Scientific Literature