Details of the Drug

General Information of Drug (ID: DMUGFS3)

Drug Name
4r-Fluoro-N6-Ethanimidoyl-L-Lysine
Synonyms
4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE; I58; AC1L9LS8; SCHEMBL4308483; DB01835; (4R)-N~6~-[(1Z)-ethanimidoyl]-4-fluoro-L-lysine; (2S,4R)-2-amino-6-ethanimidamido-4-fluorohexanoic acid; (2S,4R)-2-amino-6-(1-aminoethylideneamino)-4-fluorohexanoic acid
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): 1 Molecular Weight (mw) 205.23
Logarithm of the Partition Coefficient (xlogp) -3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C8H16FN3O2
IUPAC Name
(2S,4R)-2-amino-6-(1-aminoethylideneamino)-4-fluorohexanoic acid
Canonical SMILES
CC(=NCC[C@H](C[C@@H](C(=O)O)N)F)N
InChI
InChI=1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7+/m1/s1
InChIKey
LTCJJIZTKXNFGK-RQJHMYQMSA-N
Cross-matching ID
PubChem CID
448269
DrugBank ID
DB01835
TTD ID
D0JZ3S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nitric-oxide synthase inducible (NOS2) TTF10I9 NOS2_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
Nitric-oxide synthase inducible (NOS2) DTT NOS2 4.24E-02 -0.27 -0.88
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.