Details of the Drug

General Information of Drug (ID: DMA106W)

Drug Name

Voacangine

Synonyms

Voacangine; CHEMBL182120; Carbomethoxyibogaine; (-)-Voacangine; 510-22-5; methyl ethyl(methoxy)[ ]carboxylate; AC1L2JJV; 12-Methoxyibogamine-18-carboxylic acid methyl ester; MMAYTCMMKJYIAM-RUGRQLENSA-N; BDBM50329104; ZINC100392804; Methyl (1S)-3,13-diaza-17-ethyl-7-methoxypentacyclo[13.3.1.0< 2,10> 4,9> 13,18> ]nonadeca-2(10),4,6,8-tetraenecarboxylate

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

368.5

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H28N2O3
IUPAC Name: methyl (1S,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
Canonical SMILES: CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC
InChI: InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1
InChIKey: MMAYTCMMKJYIAM-RUGRQLENSA-N