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

ID: ALA362596

Chembl Id: CHEMBL362596

PubChem CID: 11177300

Max Phase: Preclinical

Molecular Formula: C19H16Cl3N3O

Molecular Weight: 408.72

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)N1CCCC1

Standard InChI: InChI=1S/C19H16Cl3N3O/c20-13-5-3-12(4-6-13)18-16(10-17(26)24-7-1-2-8-24)25-11-14(21)9-15(22)19(25)23-18/h3-6,9,11H,1-2,7-8,10H2

Standard InChI Key: GWDKUYCSDMPODZ-UHFFFAOYSA-N

Parent:

ALA362596
2-[6,8-Dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-yl-ethanone

Gabrp GABA-A receptor; anion channel (5731 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Tspo Peripheral-type benzodiazepine receptor (1942 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Gabrp Benzodiazepine receptors; peripheral & central (79 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 408.72	Molecular Weight (Monoisotopic): 407.0359	AlogP: 5.13	#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: 4.21	CX LogD: 4.21
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.60	Np Likeness Score: -1.58

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(1):