Details of the Drug

General Information of Drug (ID: DMQA7ZI)

Drug Name
MCL-516
Synonyms MCL-516; CHEMBL482276; BDBM50252323; (R)-2-Methoxyaporphin-11-yl pentanoate
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) 365.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H27NO3
IUPAC Name
[(6aR)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanoate
Canonical SMILES
CCCCC(=O)OC1=CC=CC2=C1C3=CC(=CC4=C3[C@@H](C2)N(CC4)C)OC
InChI
InChI=1S/C23H27NO3/c1-4-5-9-21(25)27-20-8-6-7-15-13-19-22-16(10-11-24(19)2)12-17(26-3)14-18(22)23(15)20/h6-8,12,14,19H,4-5,9-11,13H2,1-3H3/t19-/m1/s1
InChIKey
NMUGDOOOAXACRK-LJQANCHMSA-N
Cross-matching ID
PubChem CID
44593524
TTD ID
D0KX3X

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Inhibitor [1]
Dopamine D1 receptor (D1R) TTZFYLI DRD1_HUMAN Inhibitor [2]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [2]
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 D1 receptor (D1R) DTT DRD1 8.99E-01 -0.06 -0.3
5-HT 1A receptor (HTR1A) DTT HTR1A 5.70E-01 -0.13 -0.53
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 Synthesis and pharmacological investigation of novel 2-aminothiazole-privileged aporphines. Bioorg Med Chem. 2008 Jul 15;16(14):6675-81.
2 Synthesis and neuropharmacological evaluation of esters of R(-)-N-alkyl-11-hydroxy-2-methoxynoraporphines. Bioorg Med Chem Lett. 2009 Jan 1;19(1):51-3.