Details of the Drug

General Information of Drug (ID: DMTB8D4)

Drug Name
MCL-515
Synonyms MCL-515; CHEMBL513174; BDBM50254065
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) 351.4
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H25NO3
IUPAC Name
[(6aR)-2-methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] acetate
Canonical SMILES
CCCN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)OC)C(=CC=C4)OC(=O)C
InChI
InChI=1S/C22H25NO3/c1-4-9-23-10-8-16-11-17(25-3)13-18-21(16)19(23)12-15-6-5-7-20(22(15)18)26-14(2)24/h5-7,11,13,19H,4,8-10,12H2,1-3H3/t19-/m1/s1
InChIKey
ICIICPHBNXIOKJ-LJQANCHMSA-N
Cross-matching ID
PubChem CID
25181482
CAS Number
1100920-50-0
TTD ID
D04HPX

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 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.