Details of the Drug

General Information of Drug (ID: DMKHNTY)

Drug Name
3-(hexa-1,3-dienyloxy)-9H-pyrido[3,4-b]indole
Synonyms CHEMBL1269094; 3-(hexa-1,3-dienyloxy)-9H-pyrido[3,4-b]indole
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 264.32
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H16N2O
IUPAC Name
3-[(1E,3E)-hexa-1,3-dienoxy]-9H-pyrido[3,4-b]indole
Canonical SMILES
CC/C=C/C=C/OC1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI
InChI=1S/C17H16N2O/c1-2-3-4-7-10-20-17-11-14-13-8-5-6-9-15(13)19-16(14)12-18-17/h3-12,19H,2H2,1H3/b4-3+,10-7+
InChIKey
PUUXLLSHSWLAML-YZQQHVNFSA-N
Cross-matching ID
PubChem CID
52945666
ChEBI ID
CHEMBL1269094
TTD ID
D0P3BU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA(A) receptor alpha-1 (GABRA1) TT1MPAY GBRA1_HUMAN Inhibitor [1]
GABA(A) receptor alpha-2 (GABRA2) TTBMV1G GBRA2_HUMAN Inhibitor [1]
GABA(A) receptor alpha-3 (GABRA3) TT37EDJ GBRA3_HUMAN Inhibitor [1]
GABA(A) receptor alpha-5 (GABRA5) TTNZPQ1 GBRA5_HUMAN Inhibitor [1]
GABA(A) receptor gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Inhibitor [1]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design, synthesis, and subtype selectivity of 3,6-disubstituted -carbolines at Bz/GABA(A)ergic receptors. SAR and studies directed toward agents f... Bioorg Med Chem. 2010 Nov 1;18(21):7548-64.