Details of the Drug

General Information of Drug (ID: DMLI5VH)

Drug Name
MDL 100,453
Synonyms
D-Norvaline, 4-oxo-5-phosphono-; CHEMBL431029; MDL-100483; 129938-34-7; 4-Opnv; Mdl 100453; 4-Oxo-5-phosphononorvaline; AC1MHZND; SCHEMBL195547; (r)-4-oxo-5-phosphononorvaline; BDBM50010893; AKOS030593176; MDL-100453; 2-Amino-4-oxo-5-phosphono-pentanoic acid; (2R)-2-amino-4-oxo-5-phosphonopentanoic acid; (R)-2-Amino-4-oxo-5-phosphono-pentanoic 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) 211.11
Logarithm of the Partition Coefficient (xlogp) -5.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C5H10NO6P
IUPAC Name
(2R)-2-amino-4-oxo-5-phosphonopentanoic acid
Canonical SMILES
C([C@H](C(=O)O)N)C(=O)CP(=O)(O)O
InChI
InChI=1S/C5H10NO6P/c6-4(5(8)9)1-3(7)2-13(10,11)12/h4H,1-2,6H2,(H,8,9)(H2,10,11,12)/t4-/m1/s1
InChIKey
OLCWOBHEVRCMLO-SCSAIBSYSA-N
Cross-matching ID
PubChem CID
3035602
CAS Number
129938-34-7
TTD ID
D0IX7S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamate receptor ionotropic NMDA 2A (NMDAR2A) TTKJEMQ NMDE1_HUMAN Antagonist [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
Glutamate receptor ionotropic NMDA 2A (NMDAR2A) DTT GRIN2A 8.43E-01 -0.37 -0.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Differing effects of N-methyl-D-aspartate receptor subtype selective antagonists on dyskinesias in levodopa-treated 1-methyl-4-phenyl-tetrahydropyridine monkeys. J Pharmacol Exp Ther. 1999 Sep;290(3):1034-40.