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Compounds
ALA1801338

3-(5-(4-chlorophenyl)-5H-imidazo[2,1-a]isoindol-5-yl)-1-(4-(1-(3,3-difluoropyrrolidin-1-yl)ethyl)piperidin-1-yl)propan-1-one

ID: ALA1801338

Chembl Id: CHEMBL1801338

PubChem CID: 56666419

Max Phase: Preclinical

Molecular Formula: C30H33ClF2N4O

Molecular Weight: 539.07

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1)N1CCC(F)(F)C1

Standard InChI: InChI=1S/C30H33ClF2N4O/c1-21(36-18-14-29(32,33)20-36)22-11-16-35(17-12-22)27(38)10-13-30(23-6-8-24(31)9-7-23)26-5-3-2-4-25(26)28-34-15-19-37(28)30/h2-9,15,19,21-22H,10-14,16-18,20H2,1H3

Standard InChI Key: JDVSLSGSBKIBLY-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1801338
5-(4-chlorophenyl)-5-(3-{4-[1-(3,3-difluoropyrrolidin-1-yl)ethyl]piperidin-1-yl}-3-oxopropyl)-5H-imidazo[2,1-a]isoindole

Associated Targets(Human)

NPSR1 Tchem Neuropeptide S receptor (15785 Activities)

Discover Target: NPSR1

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

Associated Targets(non-human)

Plasma (10718 Activities)

Explore this target

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

Abcb1 Multidrug resistance protein 1 (79 Activities)

Discover Target: Abcb1

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

Rattus norvegicus (775804 Activities)

Explore this target

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

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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 539.07	Molecular Weight (Monoisotopic): 538.2311	AlogP: 6.06	#Rotatable Bonds: 6
Polar Surface Area: 41.37	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 6.95	CX LogP: 5.38	CX LogD: 5.24
Aromatic Rings: 3	Heavy Atoms: 38	QED Weighted: 0.38	Np Likeness Score: -0.68

References

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

Source(1):

Scientific Literature