Details of the Drug

General Information of Drug (ID: DM8HALS)

Drug Name
MCL-444
Synonyms MCL-444; CHEMBL263096
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 (mw) 430.6
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C28H34N2O2
IUPAC Name
[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-benzylcarbamate
Canonical SMILES
C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)OC(=O)NCC5=CC=CC=C5)CC6CC6
InChI
InChI=1S/C28H34N2O2/c31-27(29-18-20-6-2-1-3-7-20)32-23-12-11-22-16-26-24-8-4-5-13-28(24,25(22)17-23)14-15-30(26)19-21-9-10-21/h1-3,6-7,11-12,17,21,24,26H,4-5,8-10,13-16,18-19H2,(H,29,31)
InChIKey
VSBFHNWLJXFFTK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44427179
TTD ID
D0W2DN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor delta (OPRD1) TT27RFC OPRD_HUMAN Inhibitor [1]
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 mu (MOP) DTT OPRM1 5.94E-01 -0.02 -0.17
Opioid receptor delta (OPRD1) DTT OPRD1 5.52E-01 0.03 0.23
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 High-affinity carbamate analogues of morphinan at opioid receptors. Bioorg Med Chem Lett. 2007 Mar 15;17(6):1508-11.