1-{2-[6,8-Dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-acetyl}-piperidine-3-carboxylic acid ethyl ester

ID: ALA361968

Chembl Id: CHEMBL361968

PubChem CID: 11352415

Max Phase: Preclinical

Molecular Formula: C23H22Cl3N3O3

Molecular Weight: 494.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1CCCN(C(=O)Cc2c(-c3ccc(Cl)cc3)nc3c(Cl)cc(Cl)cn23)C1

Standard InChI:  InChI=1S/C23H22Cl3N3O3/c1-2-32-23(31)15-4-3-9-28(12-15)20(30)11-19-21(14-5-7-16(24)8-6-14)27-22-18(26)10-17(25)13-29(19)22/h5-8,10,13,15H,2-4,9,11-12H2,1H3

Standard InChI Key:  BGLJZGMDUTWQNZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA361968

   1-{2-[6,8-Dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-acetyl}-piperidine-3-carboxylic acid ethyl ester

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: 494.81

Molecular Weight (Monoisotopic): 493.0727

AlogP: 5.31

#Rotatable Bonds: 5

Polar Surface Area: 63.91

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.16

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.56

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