Details of the Drug

General Information of Drug (ID: DMQH8L2)

Drug Name
EMD-503982
Synonyms EMD-495235; Factor Xa inhibitors, Merck KGaA
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Discontinued in Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 458.9
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H23ClN4O5
IUPAC Name
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
Canonical SMILES
C1COCC(=O)N1C2=CC=C(C=C2)NC(=O)[C@H]3C[C@H](CN3C(=O)NC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C22H23ClN4O5/c23-14-1-3-16(4-2-14)25-22(31)27-12-18(28)11-19(27)21(30)24-15-5-7-17(8-6-15)26-9-10-32-13-20(26)29/h1-8,18-19,28H,9-13H2,(H,24,30)(H,25,31)/t18-,19-/m1/s1
InChIKey
DMYZJLOWGSRVKP-RTBURBONSA-N
Cross-matching ID
PubChem CID
9912033
TTD ID
D00CIF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor Xa (F10) TTCIHJA FA10_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Thrombosis
ICD Disease Classification DB61-GB90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Coagulation factor Xa (F10) DTT F10 4.84E-02 -0.28 -0.9
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 800022087)
2 Semuloparin for the prevention of venous thromboembolic events in cancer patients. Drugs Today (Barc). 2012 Jul;48(7):451-7.