Details of the Drug

General Information of Drug (ID: DMQ8H74)

Drug Name
3-Butoxy-9H-beta-carboline
Synonyms CHEMBL66902; 3-butoxy-9H-pyrido[3,4-b]indole; AC1NFSYC; 3-Butoxy-beta-carboline; CHEMBL458012; SCHEMBL10644773; ZINC6869004
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) 240.3
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H16N2O
IUPAC Name
3-butoxy-9H-pyrido[3,4-b]indole
Canonical SMILES
CCCCOC1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI
InChI=1S/C15H16N2O/c1-2-3-8-18-15-9-12-11-6-4-5-7-13(11)17-14(12)10-16-15/h4-7,9-10,17H,2-3,8H2,1H3
InChIKey
UARMCWOWRLFTFP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4713436
TTD ID
D06WMM

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) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Predictive binding of beta-carboline inverse agonists and antagonists via the CoMFA/GOLPE approach. J Med Chem. 1992 Oct 30;35(22):4001-10.
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.