Details of the Drug

General Information of Drug (ID: DM5GXIS)

Drug Name

N-methylbicuculline

Synonyms

(5s)-6,6-dimethyl-5-[(6r)-6-methyl-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride; 71538-43-7; AC1Q1SMD; C21H20NO6.Cl; AC1L3X24; CTK8E0474; DTXSID20276265; LS-174735; (6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-methylfuro[3,4-g][1,3]benzodioxol-8-one chloride

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

417.8

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

1

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

7

Chemical Identifiers

Formula: C21H20ClNO6
IUPAC Name: (6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;chloride
Canonical SMILES: C[N+]1(CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Cl-]
InChI: InChI=1S/C21H20NO6.ClH/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t18-,19+;/m0./s1
InChIKey: RLJKFAMYSYWMND-GRTNUQQKSA-M