Details of the Drug

General Information of Drug (ID: DMN2XTQ)

Drug Name

B173

Synonyms

BRL 54443 maleate; BRL 54443 maleate salt; 1197333-54-2; EU-0100207; 3-(1-Methylpiperidin-4-yl)-1H-indol-5-ol maleate; SCHEMBL4799792; CHEMBL1256797; MolPort-003-940-420; BRL 54443 maleate salt, solid; HMS3260J15; Tox21_500207; BN0117; LP00207; CCG-221511; NCGC00093680-01; NCGC00260892-01; B-173; SR-01000075573-1; J-004192; 3-(1-Methylpiperidin-4-yl)-1H-indol-5-ol maleate salt

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

346.4

Topological Polar Surface Area

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C18H22N2O5
IUPAC Name: (Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
Canonical SMILES: CN1CCC(CC1)C2=CNC3=C2C=C(C=C3)O.C(=C\\C(=O)O)\\C(=O)O
InChI: InChI=1S/C14H18N2O.C4H4O4/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14;5-3(6)1-2-4(7)8/h2-3,8-10,15,17H,4-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey: INGCLXPSKXSYND-BTJKTKAUSA-N

Cross-matching ID

PubChem CID: 11957480
TTD ID: D0S2BB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1E receptor (HTR1E)	TTCPG9S	5HT1E_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The gamma-aminobutyric acid-B receptor agonist baclofen attenuates responding for ethanol in ethanol-dependent rats. Alcohol Clin Exp Res. 2007 Jan;31(1):11-8.
2	Molecular cloning and pharmacological characterization of the guinea pig 5-HT1E receptor. Eur J Pharmacol. 2004 Jan 26;484(2-3):127-39.
3	SB-216641 and BRL-15572--compounds to pharmacologically discriminate h5-HT1B and h5-HT1D receptors. Naunyn Schmiedebergs Arch Pharmacol. 1997 Sep;356(3):312-20.
4	Cloning of another human serotonin receptor (5-HT1F): a fifth 5-HT1 receptor subtype coupled to the inhibition of adenylate cyclase. Proc Natl Acad Sci U S A. 1993 Jan 15;90(2):408-12.
5	2-Substituted tryptamines: agents with selectivity for 5-HT(6) serotonin receptors. J Med Chem. 2000 Mar 9;43(5):1011-8.
6	Risperidone compared with new and reference antipsychotic drugs: in vitro and in vivo receptor binding. Psychopharmacology (Berl). 1996 Mar;124(1-2):57-73.