7-benzyl-3-(4-chlorobenzyl)-2,3,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one

ID: ALA5170508

Chembl Id: CHEMBL5170508

PubChem CID: 166161662

Max Phase: Preclinical

Molecular Formula: C23H23ClN4O

Molecular Weight: 406.92

Names and Identifiers

Canonical SMILES:  O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C23H23ClN4O/c24-19-8-6-18(7-9-19)15-27-12-13-28-21-10-11-26(14-17-4-2-1-3-5-17)16-20(21)22(29)25-23(27)28/h1-9H,10-16H2

Standard InChI Key:  CNWOGUYDNRWOQJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170508

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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: 406.92

Molecular Weight (Monoisotopic): 406.1560

AlogP: 3.48

#Rotatable Bonds: 4

Polar Surface Area: 41.37

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.05

CX LogP: 3.11

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.30

References

1. Huang J, Zhang J, Luo B, Qiao W, Qiu Z, Song R, Dai Z, Sui J, Xu X, Ruan S, Li C, Luo Y, Yang T..  (2022)  Discovery of a Novel Series of Imipridone Compounds as Homo sapiens Caseinolytic Protease P Agonists with Potent Antitumor Activities In Vitro and In Vivo.,  65  (11.0): [PMID:35609303] [10.1021/acs.jmedchem.1c02071]

Source

Source(1):

• Scientific Literature