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]
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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
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.