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]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

405.3

Logarithm of the Partition Coefficient (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.