Details of the Drug

General Information of Drug (ID: DMORMGU)

Drug Name
MCL-457
Synonyms MCL-457; CHEMBL242967; BDBM50210558
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) 338.4
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H26N2O2
IUPAC Name
(1R,12R,13R)-20-(cyclopropylmethyl)-5-oxa-7,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9-trien-6-one
Canonical SMILES
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=CC5=C(C=C34)OC(=O)N5)CC6CC6
InChI
InChI=1S/C21H26N2O2/c24-20-22-17-9-14-10-18-15-3-1-2-6-21(15,16(14)11-19(17)25-20)7-8-23(18)12-13-4-5-13/h9,11,13,15,18H,1-8,10,12H2,(H,22,24)/t15-,18+,21+/m0/s1
InChIKey
QLWCMBZVQJGYTM-RRMPHLOHSA-N
Cross-matching ID
PubChem CID
44429060
TTD ID
D06SZI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_HUMAN Inhibitor [1]
Opioid receptor mu (MOP) TTKWM86 OPRM_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
Opioid receptor kappa (OPRK1) DTT OPRK1 9.17E-01 0.04 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 In-vitro investigation of oxazol and urea analogues of morphinan at opioid receptors. Bioorg Med Chem. 2007 Jun 15;15(12):4106-12.