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

ID: ALA1801333

Chembl Id: CHEMBL1801333

PubChem CID: 56676662

Max Phase: Preclinical

Molecular Formula: C30H35ClN4O

Molecular Weight: 503.09

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C1CCN(C(=O)CCC2(c3ccc(Cl)cc3)c3ccccc3-c3nccn32)CC1)N1CCCC1

Standard InChI:  InChI=1S/C30H35ClN4O/c1-22(33-17-4-5-18-33)23-13-19-34(20-14-23)28(36)12-15-30(24-8-10-25(31)11-9-24)27-7-3-2-6-26(27)29-32-16-21-35(29)30/h2-3,6-11,16,21-23H,4-5,12-15,17-20H2,1H3

Standard InChI Key:  DIVUWJFWEQMVAY-UHFFFAOYSA-N

Associated Targets(Human)

NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasma (10718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Abcb1 Multidrug resistance protein 1 (79 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 503.09Molecular Weight (Monoisotopic): 502.2499AlogP: 5.81#Rotatable Bonds: 6
Polar Surface Area: 41.37Molecular Species: BASEHBA: 4HBD:
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 10.50CX LogP: 4.98CX LogD: 2.02
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.43Np Likeness Score: -0.77

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