Details of the Drug

General Information of Drug (ID: DMRK4IE)

Drug Name
Aryl piperazine derivative 15
Synonyms PMID30124346-Compound-33TABLE3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 502.6
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C31H30N6O
IUPAC Name
3-[4-[4-[4-(5-oxo-1,6-naphthyridin-6-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=C(C5=O)C=CC=N6
InChI
InChI=1S/C31H30N6O/c32-21-23-6-11-29-28(20-23)24(22-34-29)4-1-2-14-35-16-18-36(19-17-35)25-7-9-26(10-8-25)37-15-12-30-27(31(37)38)5-3-13-33-30/h3,5-13,15,20,22,34H,1-2,4,14,16-19H2
InChIKey
FGYLPIJGSRWQAL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118190855
ChEBI ID
CHEMBL4867414
TTD ID
D0T7HK
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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]
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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.