Details of the Drug

General Information of Drug (ID: DMCS83F)

Drug Name
4-Methoxymethyl-3,6-dipropoxy-9H-beta-carboline
Synonyms CHEMBL83581; 4-Methoxymethyl-3,6-dipropoxy-9H-beta-carboline
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) 328.4
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H24N2O3
IUPAC Name
4-(methoxymethyl)-3,6-dipropoxy-9H-pyrido[3,4-b]indole
Canonical SMILES
CCCOC1=CC2=C(C=C1)NC3=CN=C(C(=C23)COC)OCCC
InChI
InChI=1S/C19H24N2O3/c1-4-8-23-13-6-7-16-14(10-13)18-15(12-22-3)19(24-9-5-2)20-11-17(18)21-16/h6-7,10-11,21H,4-5,8-9,12H2,1-3H3
InChIKey
BTCRVOSPHNKQGJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10711377
ChEBI ID
CHEMBL83581
TTD ID
D07LCC
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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]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and evaluation of analogues of the partial agonist 6-(propyloxy)-4-(methoxymethyl)-beta-carboline-3-carboxylic acid ethyl ester (6-PBC) a... J Med Chem. 1998 Jul 2;41(14):2537-52.