Details of the Drug

General Information of Drug (ID: DM9LT60)

Drug Name
Beta-Carboline-3-carboxylic acid t-butyl ester
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 268.31
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H16N2O2
IUPAC Name
tert-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
Canonical SMILES
CC(C)(C)OC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI
InChI=1S/C16H16N2O2/c1-16(2,3)20-15(19)13-8-11-10-6-4-5-7-12(10)18-14(11)9-17-13/h4-9,18H,1-3H3
InChIKey
FVFFDKKTXYVCCW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
124514
ChEBI ID
CHEMBL509197
CAS Number
93835-05-3
TTD ID
D03PPZ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.