Details of the Drug

General Information of Drug (ID: DMYSQ2B)

Drug Name

Bis-{[R-(-)-apomorphine-2-oxy]ethyl} ether

Synonyms

CHEMBL444149; Bis-{[R-(-)-apomorphine-2-oxy]ethyl} ether

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): 2

Molecular Weight (mw)

636.7

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C38H40N2O7
IUPAC Name: (6aR)-2-[2-[2-[[(6aR)-10,11-dihydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]oxy]ethoxy]ethoxy]-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
Canonical SMILES: CN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)OCCOCCOC5=CC6=C7[C@@H](CC8=C(C7=C5)C(=C(C=C8)O)O)N(CC6)C)C(=C(C=C4)O)O
InChI: InChI=1S/C38H40N2O7/c1-39-9-7-23-15-25(19-27-33(23)29(39)17-21-3-5-31(41)37(43)35(21)27)46-13-11-45-12-14-47-26-16-24-8-10-40(2)30-18-22-4-6-32(42)38(44)36(22)28(20-26)34(24)30/h3-6,15-16,19-20,29-30,41-44H,7-14,17-18H2,1-2H3/t29-,30-/m1/s1
InChIKey: GJLNFWNMAQBYPC-LOYHVIPDSA-N