2-(6,8-Dichloro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-ethanone

ID: ALA369327

Chembl Id: CHEMBL369327

PubChem CID: 11396435

Max Phase: Preclinical

Molecular Formula: C24H19Cl2N3O

Molecular Weight: 436.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)N1CCc2ccccc2C1

Standard InChI:  InChI=1S/C24H19Cl2N3O/c25-19-12-20(26)24-27-23(17-7-2-1-3-8-17)21(29(24)15-19)13-22(30)28-11-10-16-6-4-5-9-18(16)14-28/h1-9,12,15H,10-11,13-14H2

Standard InChI Key:  SRFABXYYYLFIHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA369327

   2-(6,8-Dichloro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-ethanone

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: 436.34

Molecular Weight (Monoisotopic): 435.0905

AlogP: 5.44

#Rotatable Bonds: 3

Polar Surface Area: 37.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.16

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.53

References

1. Trapani G, Laquintana V, Denora N, Trapani A, Lopedota A, Latrofa A, Franco M, Serra M, Pisu MG, Floris I, Sanna E, Biggio G, Liso G..  (2005)  Structure-activity relationships and effects on neuroactive steroid synthesis in a series of 2-phenylimidazo[1,2-a]pyridineacetamide peripheral benzodiazepine receptors ligands.,  48  (1): [PMID:15634024] [10.1021/jm049610q]

Source

Source(1):

• Scientific Literature