N,N-Diallyl-2-[6,8-dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-acetamide

ID: ALA178676

Chembl Id: CHEMBL178676

PubChem CID: 11004591

Max Phase: Preclinical

Molecular Formula: C21H18Cl3N3O

Molecular Weight: 434.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCN(CC=C)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12

Standard InChI:  InChI=1S/C21H18Cl3N3O/c1-3-9-26(10-4-2)19(28)12-18-20(14-5-7-15(22)8-6-14)25-21-17(24)11-16(23)13-27(18)21/h3-8,11,13H,1-2,9-10,12H2

Standard InChI Key:  ZEORBFDFWHOXJP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA178676

   N,N-Diallyl-2-[6,8-dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-acetamide

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: 434.75

Molecular Weight (Monoisotopic): 433.0515

AlogP: 5.70

#Rotatable Bonds: 7

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: 5.27

CX LogD: 5.27

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

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