(3aS,8R,8aS)-6-bromo-5-methoxy-8-methyl-1,2,3,3a,8,8a-hexahydro-indeno[1,2-c]pyrrole

ID: ALA211385

Chembl Id: CHEMBL211385

PubChem CID: 44414115

Max Phase: Preclinical

Molecular Formula: C13H16BrNO

Molecular Weight: 282.18

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1Br)[C@H](C)[C@@H]1CNC[C@H]21

Standard InChI:  InChI=1S/C13H16BrNO/c1-7-8-3-12(14)13(16-2)4-9(8)11-6-15-5-10(7)11/h3-4,7,10-11,15H,5-6H2,1-2H3/t7-,10-,11+/m0/s1

Standard InChI Key:  FSZFLFCDNDLXGV-BKDNQFJXSA-N

Associated Targets(Human)

HTR2B Tclin Serotonin receptor (2b and 2c) (118 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR2A Tclin Serotonin 2 receptors; 5-HT2a & 5-HT2c (792 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 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: 282.18Molecular Weight (Monoisotopic): 281.0415AlogP: 2.88#Rotatable Bonds: 1
Polar Surface Area: 21.26Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.97CX LogP: 2.58CX LogD: -0.50
Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.85Np Likeness Score: 0.80

References

1. Huck BR, Llamas L, Robarge MJ, Dent TC, Song J, Hodnick WF, Crumrine C, Stricker-Krongrad A, Harrington J, Brunden KR, Bennani YL..  (2006)  The design and synthesis of a tricyclic single-nitrogen scaffold that serves as a 5-HT2C receptor agonist.,  16  (15): [PMID:16750364] [10.1016/j.bmcl.2006.04.070]

Source