Details of the Drug

General Information of Drug (ID: DMEKGIX)

Drug Name
(S)APOMORPHINE
Synonyms
S-(+)-apomorphine; S-apomorphine; UNII-LH812IV7LI; LH812IV7LI; CHEMBL416288; 39478-62-1; (6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol; 4H-Dibenzo(de,g)quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl-, (S)-; S(+)-APOMORPHINE; (+)-10,11-Dihydroxyaporphine; Apomorphine, S-; AC1LEHBI; Lopac-A-4393; Oprea1_044402; SCHEMBL6922802; GTPL8285; CTK1C3986; cid_6852389; BDBM29643; DTXSID40192615; MolPort-002-507-063; (6as)-10,11-dihydroxyaporphine; ZINC155525; PDSP1_001504
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): 0 Molecular Weight (mw) 267.32
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H17NO2
IUPAC Name
(6aS)-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)C(=C(C=C4)O)O
InChI
InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m0/s1
InChIKey
VMWNQDUVQKEIOC-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
736083
ChEBI ID
CHEMBL416288
CAS Number
39478-62-1
UNII
LH812IV7LI
DrugBank ID
DB16927
TTD ID
D08EMG
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D1 receptor (D1R) TTZFYLI DRD1_HUMAN Inhibitor [2]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [2]
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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 D1 receptor (D1R) DTT DRD1 8.99E-01 -0.06 -0.3
Dopamine D2 receptor (D2R) DTT DRD2 2.20E-03 -0.51 -1.35
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8285).
2 Synthesis and dopamine receptor affinities of enantiomers of 2-substituted apomorphines and their N-n-propyl analogues. J Med Chem. 1990 Jun;33(6):1800-5.