Details of the Drug

General Information of Drug (ID: DM63XHT)

Drug Name
Aryl piperazine derivative 16
Synonyms PMID30124346-Compound-34TABLE3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 488.6
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C30H28N6O
IUPAC Name
3-[3-[4-[4-(5-oxo-1,6-naphthyridin-6-yl)phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
Canonical SMILES
C1CN(CCN1CCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC=C(C=C4)N5C=CC6=C(C5=O)C=CC=N6
InChI
InChI=1S/C30H28N6O/c31-20-22-5-10-28-27(19-22)23(21-33-28)3-2-13-34-15-17-35(18-16-34)24-6-8-25(9-7-24)36-14-11-29-26(30(36)37)4-1-12-32-29/h1,4-12,14,19,21,33H,2-3,13,15-18H2
InChIKey
QGUBOPJCHFVENQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118191039
ChEBI ID
CHEMBL4870130
TTD ID
D0F9TY
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 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.