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

ID: ALA5289477

Chembl Id: CHEMBL5289477

Max Phase: Preclinical

Molecular Formula: C23H27N7O

Molecular Weight: 417.52

Names and Identifiers

Canonical SMILES:  CCc1nc(C)cn2nc(-c3cc(=O)n4cc(N5CCN(CC)CC5)ccc4n3)cc12

Standard InChI:  InChI=1S/C23H27N7O/c1-4-18-21-12-20(26-30(21)14-16(3)24-18)19-13-23(31)29-15-17(6-7-22(29)25-19)28-10-8-27(5-2)9-11-28/h6-7,12-15H,4-5,8-11H2,1-3H3

Standard InChI Key:  WJQNQABSGAQWIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289477

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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: 417.52

Molecular Weight (Monoisotopic): 417.2277

AlogP: 2.42

#Rotatable Bonds: 4

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: 1.48

CX LogD: 0.95

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.89

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