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
Logarithm of the Partition Coefficient (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]
Molecular Interaction Atlas (MIA) 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.