6-(4-Ethylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline hydrobromide

ID: ALA539803

Chembl Id: CHEMBL539803

PubChem CID: 44327189

Max Phase: Preclinical

Molecular Formula: C20H24BrNS

Molecular Weight: 309.48

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Br.CCSc1ccc(C2CN3CCCC3c3ccccc32)cc1

Standard InChI:  InChI=1S/C20H23NS.BrH/c1-2-22-16-11-9-15(10-12-16)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19;/h3-4,6-7,9-12,19-20H,2,5,8,13-14H2,1H3;1H

Standard InChI Key:  KRMZMRRUSDTZMP-UHFFFAOYSA-N

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc6a3 Dopamine transporter (139 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc6a2 Norepinephrine transporter (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc6a4 Serotonin transporter (150 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: 309.48Molecular Weight (Monoisotopic): 309.1551AlogP: 5.08#Rotatable Bonds: 3
Polar Surface Area: 3.24Molecular Species: BASEHBA: 2HBD:
#RO5 Violations: 1HBA (Lipinski): 1HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.37CX LogP: 4.80CX LogD: 1.94
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.73Np Likeness Score: -0.51

References

1. Maryanoff BE, Vaught JL, Shank RP, McComsey DF, Costanzo MJ, Nortey SO..  (1990)  Pyrroloisoquinoline antidepressants. 3. A focus on serotonin.,  33  (10): [PMID:2213832] [10.1021/jm00172a018]

Source