Details of the Drug

General Information of Drug (ID: DM6EICU)

Drug Name
N-[O-Phosphono-Pyridoxyl]-Isoleucine
Synonyms ILP; AC1L9K3U; (3S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-methylpentanoic 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) 362.32
Logarithm of the Partition Coefficient (xlogp) -2.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C14H23N2O7P
IUPAC Name
(2S,3R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-methylpentanoic acid
Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)O)NCC1=C(C(=NC=C1COP(=O)(O)O)C)O
InChI
InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12+/m1/s1
InChIKey
GZZDWFDWHXPWJK-PELKAZGASA-N
Cross-matching ID
PubChem CID
46936443
DrugBank ID
DB02635
TTD ID
D05QCG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Branched-chain-amino-acid transaminase 2 (BCAT2) TTF9OQ6 BCAT2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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