Details of the Drug

General Information of Drug (ID: DM3TWBU)

Drug Name

BRL54443

Synonyms

57477-39-1; BRL 54443; BRL-54443; 3-(1-methylpiperidin-4-yl)-1H-indol-5-ol; BRL54443; UNII-Q2DH1CHI0Y; Q2DH1CHI0Y; 1H-Indol-5-ol, 3-(1-methyl-4-piperidinyl)-; 5-Hydroxy-3-(1-methylpiperidin-4-yl)-1H-indole; 3-(1-METHYL-4-PIPERIDINYL)-1H-INDOL-5-OL; AK163730; NCGC00015134-01; Tocris-1129; Lopac-B-173; AC1L1DOE; Biomol-NT_000107; Lopac0_000207; ZINC7339; BPBio1_001401; SCHEMBL3546728; GTPL3927; CHEMBL1371156; CTK6I2277; CHEBI:92321; KS-00000SOT; QCR-209; DTXSID40206089; WKNFADCGOAHBPG-UHFFFAOYSA-N; MolPort-021-804-935; BCPP000316

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 (mw)

230.31

Topological Polar Surface Area (xlogp)

1.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H18N2O
IUPAC Name: 3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
Canonical SMILES: CN1CCC(CC1)C2=CNC3=C2C=C(C=C3)O
InChI: InChI=1S/C14H18N2O/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14/h2-3,8-10,15,17H,4-7H2,1H3
InChIKey: WKNFADCGOAHBPG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2438
ChEBI ID: CHEBI:92321
CAS Number: 57477-39-1
TTD ID: D0Q5SL

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	[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: 3927).
2	Characterization of the serotonin receptor mediating contraction in the mouse thoracic aorta and signal pathway coupling. J Pharmacol Exp Ther. 2001 Apr;297(1):88-95.
3	Molecular cloning and pharmacological characterization of the guinea pig 5-HT1E receptor. Eur J Pharmacol. 2004 Jan 26;484(2-3):127-39.
4	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.
5	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.
6	2-Substituted tryptamines: agents with selectivity for 5-HT(6) serotonin receptors. J Med Chem. 2000 Mar 9;43(5):1011-8.
7	Risperidone compared with new and reference antipsychotic drugs: in vitro and in vivo receptor binding. Psychopharmacology (Berl). 1996 Mar;124(1-2):57-73.