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

ID: ALA5191392

Chembl Id: CHEMBL5191392

PubChem CID: 166161683

Max Phase: Preclinical

Molecular Formula: C23H22BrFN4O

Molecular Weight: 469.36

Names and Identifiers

Canonical SMILES:  O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(F)c(Br)c1

Standard InChI:  InChI=1S/C23H22BrFN4O/c24-19-12-17(6-7-20(19)25)14-28-10-11-29-21-8-9-27(13-16-4-2-1-3-5-16)15-18(21)22(30)26-23(28)29/h1-7,12H,8-11,13-15H2

Standard InChI Key:  MXNHOWULPTWEIK-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA5191392

   ---

2. Parent:

   

   ALA5191392

   ---

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: 469.36

Molecular Weight (Monoisotopic): 468.0961

AlogP: 3.72

#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: 7.04

CX LogP: 3.42

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.55

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