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

ID: ALA1801268

Chembl Id: CHEMBL1801268

PubChem CID: 46206931

Max Phase: Preclinical

Molecular Formula: C24H16BrN3

Molecular Weight: 426.32

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1ccccc1CC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21

Standard InChI:  InChI=1S/C24H16BrN3/c25-20-11-9-19(10-12-20)24(15-17-5-1-2-6-18(17)16-26)22-8-4-3-7-21(22)23-27-13-14-28(23)24/h1-14H,15H2

Standard InChI Key:  PKEMSKLKHIQVFO-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

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: 426.32Molecular Weight (Monoisotopic): 425.0528AlogP: 5.53#Rotatable Bonds: 3
Polar Surface Area: 41.61Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 5.64CX LogP: 6.06CX LogD: 6.05
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.43Np Likeness Score: -0.67

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