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4-(5-(cyclopentylmethyl)-5H-imidazo[2,1-a]isoindol-5-yl)benzonitrile

ID: ALA1801329

Chembl Id: CHEMBL1801329

PubChem CID: 46202040

Max Phase: Preclinical

Molecular Formula: C23H21N3

Molecular Weight: 339.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N#Cc1ccc(C2(CC3CCCC3)c3ccccc3-c3nccn32)cc1

Standard InChI: InChI=1S/C23H21N3/c24-16-18-9-11-19(12-10-18)23(15-17-5-1-2-6-17)21-8-4-3-7-20(21)22-25-13-14-26(22)23/h3-4,7-14,17H,1-2,5-6,15H2

Standard InChI Key: CWKRGQQRVIMALU-UHFFFAOYSA-N

Parent:

ALA1801329
4-[5-(Cyclopentylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile

NPSR1 Tchem Neuropeptide S receptor (15785 Activities)

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

Plasma (10718 Activities)

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

Abcb1 Multidrug resistance protein 1 (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: 339.44	Molecular Weight (Monoisotopic): 339.1735	AlogP: 5.11	#Rotatable Bonds: 3
Polar Surface Area: 41.61	Molecular Species: NEUTRAL	HBA: 3	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 3	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 5.64	CX LogP: 5.32	CX LogD: 5.31
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.67	Np Likeness Score: -0.42

1. Trotter BW, Nanda KK, Manley PJ, Uebele VN, Condra CL, Gotter AL, Menzel K, Henault M, Stocco R, Renger JJ, Hartman GD, Bilodeau MT.. (2010) Tricyclic imidazole antagonists of the Neuropeptide S Receptor., 20 (15): [PMID:20615693] [10.1016/j.bmcl.2010.04.016]

Source(1):