General Information of Drug (ID: DMY8NEL)

Drug Name
Aryl piperazine derivative 14
Synonyms PMID30124346-Compound-31TABLE3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 501.6
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C32H31N5O
IUPAC Name
3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
Canonical SMILES
C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC=C(C=C4)N5C=CC6=CC=CC=C6C5=O
InChI
InChI=1S/C32H31N5O/c33-22-24-8-13-31-30(21-24)26(23-34-31)6-3-4-15-35-17-19-36(20-18-35)27-9-11-28(12-10-27)37-16-14-25-5-1-2-7-29(25)32(37)38/h1-2,5,7-14,16,21,23,34H,3-4,6,15,17-20H2
InChIKey
AMDZNENPETWKSQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118190937
TTD ID
D0M9LM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1 receptor (5HT1R) TTWT5K7 NOUNIPROTAC Agonist [1]
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Agonist [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 1A receptor (HTR1A) DTT HTR1A 7.49E-01 -0.02 -0.06
5-HT 1A receptor (HTR1A) DTT HTR1A 3.45E-01 -0.02 -0.14
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 5-HT1A receptor ligands and their therapeutic applications: review of new patents.Expert Opin Ther Pat. 2018 Sep;28(9):679-689.