Details of the Drug

General Information of Drug (ID: DM9QSDC)

Drug Name
Sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
Synonyms CHEMBL1269061; sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
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) 268.31
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H16N2O2
IUPAC Name
butan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
Canonical SMILES
CCC(C)OC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI
InChI=1S/C16H16N2O2/c1-3-10(2)20-16(19)14-8-12-11-6-4-5-7-13(11)18-15(12)9-17-14/h4-10,18H,3H2,1-2H3
InChIKey
HRNSOLSYHZMSCD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14151061
ChEBI ID
CHEMBL1269061
TTD ID
D0C6WO
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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 [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.