Details of the Drug

General Information of Drug (ID: DM6X5TZ)

Drug Name
3-Isobutoxy-9H-beta-carboline
Synonyms CHEMBL87334; CHEMBL1269093; ZINC13728526; BDBM50001470; 3-isobutoxy-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): 0 Molecular Weight (mw) 240.3
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H16N2O
IUPAC Name
3-(2-methylpropoxy)-9H-pyrido[3,4-b]indole
Canonical SMILES
CC(C)COC1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI
InChI=1S/C15H16N2O/c1-10(2)9-18-15-7-12-11-5-3-4-6-13(11)17-14(12)8-16-15/h3-8,10,17H,9H2,1-2H3
InChIKey
KWHWSXISOMCUPZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10333698
ChEBI ID
CHEMBL1269093
TTD ID
D09MYJ
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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) 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.