Details of the Drug

General Information of Drug (ID: DMH6QAI)

Drug Name
FK778
Synonyms
Manitimus; FK 778; HMR 1715; MNA 715; Malononitrilamide 715; X 920715; FK-778; HMR-1715; MNA-715; MNA-X 920715; Malononitrilamide-715; X-920715; (2Z)-2-[hydroxy-[4-(trifluoromethyl)anilino]methylidene]-3-oxohept-6-ynenitrile; 2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-hepten-6-ynamide; 2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-hepten-6-ynoic acid
Indication
Disease Entry ICD 11 Status REF
Kidney/heart transplant rejection NE84 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 309.24
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C14H10F3N3O2
IUPAC Name
(Z)-2,5-dicyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
Canonical SMILES
C1=CC(=CC=C1C(F)(F)F)NC(=O)/C(=C(/CCC#N)\\O)/C#N
InChI
InChI=1S/C14H10F3N3O2/c15-14(16,17)9-3-5-10(6-4-9)20-13(22)11(8-19)12(21)2-1-7-18/h3-6,21H,1-2H2,(H,20,22)/b12-11-
InChIKey
OQUXVPJVBSENGK-QXMHVHEDSA-N
Cross-matching ID
PubChem CID
70683056
UNII
4B135RK2KL
DrugBank ID
DB06481
TTD ID
D0X4IA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dihydroorotate dehydrogenase (DHODH) TTLVP78 PYRD_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 New developments in immunosuppressive therapy for heart transplantation. Expert Opin Emerg Drugs. 2009 Mar;14(1):1-21.
2 Immunosuppression with FK778 and mycophenolate mofetil in a rat cardiac transplantation model. Transplantation. 2003 Dec 15;76(11):1627-9.