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

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.