Details of the Drug

General Information of Drug (ID: DMY71LJ)

Drug Name
LY53857
Synonyms
UNII-OK43YC00I7; OK43YC00I7; LY53857; LY 53857; LY-53857 free base; Biomol-NT_000165; AC1MHY97; Lopac0_000721; GTPL183; BPBio1_000595; CHEMBL1356280; CCG-204806; NCGC00163176-01; LY-53,857; LS-187317; Ergoline-8beta-carboxylic acid, 1-isopropyl-6-methyl-, 2-hydroxy-1-methylpropyl ester; 6-Methyl-1-isopropylergoline-8beta-carboxylic acid 2-hydroxy-1-methylpropyl ester; 6-methyl-1-(1-methylethyl)ergoline-8beta-carboxylic acid 2-hydroxy-1-methylpropyl ester; Ergoline-8-carboxylic acid, 6-methyl-1-(1-methylethyl)-, 2-hydroxy-1-m
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 384.5
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H32N2O3
IUPAC Name
3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
Canonical SMILES
CC(C)N1C=C2C[C@@H]3[C@H](C[C@H](CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4
InChI
InChI=1S/C23H32N2O3/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3/t14?,15?,17-,19-,21-/m1/s1
InChIKey
JQYLIGHHVGCTPR-LYRPIDSHSA-N
Cross-matching ID
PubChem CID
3034814
CAS Number
32896-53-0
TTD ID
D0PA6K
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Antagonist [1]
5-HT 2B receptor (HTR2B) TT0K1SC 5HT2B_HUMAN Antagonist [2]
5-HT 2C receptor (HTR2C) TTWJBZ5 5HT2C_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 2C receptor (HTR2C) DTT HTR2C 1.02E-02 -0.45 -0.37
5-HT 2C receptor (HTR2C) DTT HTR2C 2.27E-01 0.27 0.6
5-HT 2A receptor (HTR2A) DTT HTR2A 1.68E-01 -0.3 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 5.59E-01 0.15 0.21
5-HT 2B receptor (HTR2B) DTT HTR2B 1.29E-01 -0.04 -0.14
5-HT 2B receptor (HTR2B) DTT HTR2B 1.13E-01 -0.04 -0.26
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The 5-hydroxytryptamine2A receptor is involved in (+)-norfenfluramine-induced arterial contraction and blood pressure increase in deoxycorticostero... J Pharmacol Exp Ther. 2007 May;321(2):485-91.
2 p-Chloroamphetamine, a serotonin-releasing drug, elicited in rats a hyperglycemia mediated by the 5-HT1A and 5-HT2B/2C receptors. Eur J Pharmacol. 1998 Oct 23;359(2-3):185-90.