Details of the Drug

General Information of Drug (ID: DMDEV64)

Drug Name

3-Propoxy-9H-beta-carboline

Synonyms

3-Propoxy-9H-pyrido[3,4-b]indole; 3-propoxy-9H-pyrido[3,4-b]indole; 3-propyloxy-beta-carboline; CHEMBL52750; CHEMBL499814; AC1NFSYF; 3-propoxy-beta-carboline; SCHEMBL2347434; LPAODQAWVMEXKR-UHFFFAOYSA-N; ZINC6869122; BDBM50001473; PDSP1_001752; BDBM50244037; PDSP2_001735

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): 0

Molecular Weight (mw)

226.27

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C14H14N2O
IUPAC Name: 3-propoxy-9H-pyrido[3,4-b]indole
Canonical SMILES: CCCOC1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI: InChI=1S/C14H14N2O/c1-2-7-17-14-8-11-10-5-3-4-6-12(10)16-13(11)9-15-14/h3-6,8-9,16H,2,7H2,1H3
InChIKey: LPAODQAWVMEXKR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4713437
ChEBI ID: CHEMBL499814
TTD ID: D08BOP

Drug-Molecule Activity Atlas (DMA)^NEW

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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	[2]
GABA(A) receptor alpha-3 (GABRA3)	TT37EDJ	GBRA3_HUMAN	Inhibitor	[2]
GABA(A) receptor alpha-5 (GABRA5)	TTNZPQ1	GBRA5_HUMAN	Inhibitor	[2]
GABA(A) receptor gamma-2 (GABRG2)	TT06RH5	GBRG2_HUMAN	Inhibitor	[2]
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Inhibitor	[1]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Synthesis of novel 3-substituted beta-carbolines as benzodiazepine receptor ligands: probing the benzodiazepine receptor pharmacophore. J Med Chem. 1988 Sep;31(9):1854-61.
2	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.