Details of the Drug

General Information of Drug (ID: DM4FG32)

Drug Name
MK-11
Synonyms
Menaquinone 11; Vitamin MK 11; 19228-10-5; MK-11; menaquinone-11; 2-METHYL-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-UNDECAMETHYLTETRATETRACONTA-2,6,10,14,18,22,26,30,34,38,42-UNDECAEN-1-YL]NAPHTHALENE-1,4-DIONE; AC1O5WR2; MK11; SCHEMBL14164358; MK 11; ZINC150341901; 2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl]naphthalene-1,4-dione
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): 3 Molecular Weight (mw) 921.5
Logarithm of the Partition Coefficient (xlogp) 21.9
Rotatable Bond Count (rotbonds) 32
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C66H96O2
IUPAC Name
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl]naphthalene-1,4-dione
Canonical SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C
InChI
InChI=1S/C66H96O2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)48-49-62-61(13)65(67)63-46-14-15-47-64(63)66(62)68/h14-15,26,28,30,32,34,36,38,40,42,44,46-48H,16-25,27,29,31,33,35,37,39,41,43,45,49H2,1-13H3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-48+
InChIKey
YYDMANIEKFAEJC-RYZSZPJESA-N
Cross-matching ID
PubChem CID
6442190
CAS Number
19228-10-5
TTD ID
D00NOG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanocortin receptor (MCR) TTEOSZT NOUNIPROTAC Inhibitor [1]
Melanocortin receptor 3 (MC3R) TTNI91K MC3R_HUMAN Inhibitor [1]
Melanocortin receptor 4 (MC4R) TTD0CIQ MC4R_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
Melanocortin receptor 4 (MC4R) DTT MC4R 5.64E-01 -0.04 -0.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel cyclic templates of alpha-MSH give highly selective and potent antagonists/agonists for human melanocortin-3/4 receptors. J Med Chem. 2002 Jun 6;45(12):2644-50.