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]
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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

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]

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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.