1-(4-Benzyl-piperazin-1-yl)-2-[6,8-dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-ethanone

ID: ALA180377

Chembl Id: CHEMBL180377

PubChem CID: 11283690

Max Phase: Preclinical

Molecular Formula: C26H23Cl3N4O

Molecular Weight: 513.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)N1CCN(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C26H23Cl3N4O/c27-20-8-6-19(7-9-20)25-23(33-17-21(28)14-22(29)26(33)30-25)15-24(34)32-12-10-31(11-13-32)16-18-4-2-1-3-5-18/h1-9,14,17H,10-13,15-16H2

Standard InChI Key:  AODGMTYFAOBOJW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA180377

   1-(4-Benzyl-piperazin-1-yl)-2-[6,8-dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-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: 513.86

Molecular Weight (Monoisotopic): 512.0937

AlogP: 5.85

#Rotatable Bonds: 5

Polar Surface Area: 40.85

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.05

CX LogP: 5.37

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.59

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