Details of the Drug

General Information of Drug (ID: DMIV0MT)

Drug Name
(S,R)-antioquine hydrochloride
Synonyms CHEMBL446564; (S,R)-Antioquine HCl
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):
1		 Molecular Weight 645.2
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 3
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 8
Chemical Identifiers
Formula
C37H41ClN2O6
IUPAC Name
(1R,14S)-9,20,25-trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol;hydrochloride
Canonical SMILES
CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC.Cl
InChI
InChI=1S/C37H40N2O6.ClH/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-21-6-8-30(40)26(14-21)27-15-22(7-9-31(27)42-3)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33;/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3;1H/t28-,29+;/m1./s1
InChIKey
XMYUKGNJCHUIHP-XZVFQGBBSA-N
Cross-matching ID
PubChem CID
44584687
TTD ID
D0V3WS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Displacement activity of bisbenzylisoquinoline alkaloids at striatal 3H-SCH 23390 and 3H-raclopride binding sites. J Nat Prod. 1992 Sep;55(9):1281-6.