Details of the Drug

General Information of Drug (ID: DMKTA5R)

Drug Name

O-methyldauricine

Synonyms

O-Methyldauricine; 2202-17-7; O,O-Dimethylcuspidaline; O,O-Dimethyldauricinoline; CHEMBL501861; Dauricine, O-methyl- (6CI,7CI,8CI); Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-((4-(2-methoxy-5-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-2-methyl-, (R-(R*,R*))-; Dauricine, O-methyl-; AC1L44JA; DTXSID50176486; C39H46N2O6; 8192AH; BDBM50292469; ZINC42805235; LS-85912; AN-50531; 202M177; Q-100278

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): 3

Molecular Weight (mw)

638.8

Logarithm of the Partition Coefficient (xlogp)

7

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C39H46N2O6
IUPAC Name: (1R)-1-[[4-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Canonical SMILES: CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)OC)OC)OC
InChI: InChI=1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/t32-,33-/m1/s1
InChIKey: UHYCXSGUNAWVBW-CZNDPXEESA-N