Details of the Drug

General Information of Drug (ID: DMS0JVE)

Drug Name

4BP-TQS

Synonyms

360791-49-7; 4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide; AC1MEMT7; ChemDiv1_000271; Cambridge id 5647991; Oprea1_528880; ARONIS25331; GTPL3962; SCHEMBL17458811; HMS587M07; SYN5056; MolPort-002-160-471; STL289206; AKOS003520670; AKOS022133488; MCULE-3388310837; 4BP-TQS, > KS-0000477C; ST042158; AS-16422; BB0293824; KB-268939; AB00091637-01; SR-01000388448; SR-01000388448-1; 4-(4-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-8-sulfonamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

405.3

Topological Polar Surface Area (xlogp)

3.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H17BrN2O2S
IUPAC Name: 4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
Canonical SMILES: C1C=CC2C1C(NC3=C2C=C(C=C3)S(=O)(=O)N)C4=CC=C(C=C4)Br
InChI: InChI=1S/C18H17BrN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)
InChIKey: YNCXHXYZTLIZTO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2857838
TTD ID: D0F2XI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuronal acetylcholine receptor alpha-7 (CHRNA7)	TTLA931	ACHA7_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3962).
2	Agonist activation of alpha7 nicotinic acetylcholine receptors via an allosteric transmembrane site. Proc Natl Acad Sci U S A. 2011 Apr 5;108(14):5867-72.
3	The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.
4	Pharmacological characteristics and binding modes of caracurine V analogues and related compounds at the neuronal alpha7 nicotinic acetylcholine re... J Med Chem. 2007 Sep 20;50(19):4616-29.
5	Clinical pipeline report, company report or official report of Roche (2009).
6	3,5-Bicyclic aryl piperidines: a novel class of alpha4beta2 neuronal nicotinic receptor partial agonists for smoking cessation. Bioorg Med Chem Lett. 2005 Nov 15;15(22):4889-97.
7	Normalizing effects of EVP-6124, an alpha-7 nicotinic partial agonist, on event-related potentials and cognition: a proof of concept, randomized trial in patients with schizophrenia. J Psychiatr Pract. 2014 Jan;20(1):12-24.
8	The brain alpha7 nicotinic receptor may be an important therapeutic target for the treatment of Alzheimer's disease: studies with DMXBA (GTS-21). Behav Brain Res. 2000 Aug;113(1-2):169-81.
9	Allosteric alpha-7 nicotinic receptor modulation and P50 sensory gating in schizophrenia: a proof-of-mechanism study. Neuropharmacology. 2013 Jan;64:197-204.
10	A phase 2 randomized, controlled trial of the alpha7 agonist ABT-126 in mild-to-moderate Alzheimer's dementia. Alzheimer's & Dementia: Translational Research & Clinical Interventions Volume 1, Issue 1, June 2015, Pages 81-90.
11	ClinicalTrials.gov (NCT01293669) Glycemic Control, Safety and Tolerability of TC-6987 Monotherapy in Type 2 Diabetes Mellitus. U.S. National Institutes of Health.
12	AQW051, a novel and selective nicotinic acetylcholine receptor alpha7 partial agonist, reduces l-Dopa-induced dyskinesias and extends the duration of l-Dopa effects in parkinsonian monkeys. Parkinsonism Relat Disord. 2014 Nov;20(11):1119-23.