Details of the Drug

General Information of Drug (ID: DMCAKPG)

Drug Name
MK-287
Synonyms L-680573; (-)-(S,S)-2-[3-(2-Hydroxyethylsulfonyl)-5-methoxy-4-propoxyphenyl]-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran
Indication
Disease Entry ICD 11 Status REF
Sepsis 1G40-1G41 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 510.6
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C25H34O9S
IUPAC Name
2-[3-methoxy-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol
Canonical SMILES
CCCOC1=C(C=C(C=C1S(=O)(=O)CCO)[C@@H]2CC[C@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)OC
InChI
InChI=1S/C25H34O9S/c1-6-10-33-25-22(31-4)14-17(15-23(25)35(27,28)11-9-26)19-8-7-18(34-19)16-12-20(29-2)24(32-5)21(13-16)30-3/h12-15,18-19,26H,6-11H2,1-5H3/t18-,19-/m0/s1
InChIKey
WXIDMVGKJBAEFP-OALUTQOASA-N
Cross-matching ID
PubChem CID
131925
CAS Number
135947-75-0
TTD ID
D05KQE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Platelet-activating factor receptor (PTAFR) TTQL5VC PTAFR_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Sepsis
ICD Disease Classification 1G40-1G41
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Platelet-activating factor receptor (PTAFR) DTT PTAFR 3.53E-02 0.33 2.12
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001713)
2 MK 287: a potent, specific, and orally active receptor antagonist of platelet-activating factor. J Lipid Mediat. 1993 Jun;7(2):115-34.