2-[6,8-Dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-1-piperidin-1-yl-ethanone

ID: ALA179568

Chembl Id: CHEMBL179568

PubChem CID: 11258753

Max Phase: Preclinical

Molecular Formula: C20H18Cl3N3O

Molecular Weight: 422.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)N1CCCCC1

Standard InChI:  InChI=1S/C20H18Cl3N3O/c21-14-6-4-13(5-7-14)19-17(11-18(27)25-8-2-1-3-9-25)26-12-15(22)10-16(23)20(26)24-19/h4-7,10,12H,1-3,8-9,11H2

Standard InChI Key:  KKRWEGYWRZERQV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA179568

   2-[6,8-Dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-1-piperidin-1-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: 422.74

Molecular Weight (Monoisotopic): 421.0515

AlogP: 5.52

#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: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.56

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