Details of the Drug

General Information of Drug (ID: DMGHQJ8)

Drug Name
N-(phosphonacetyl)-L-aspartate
Synonyms
Sparfosic acid; PALA; n-(phosphonacetyl)-l-aspartic acid; N-(Phosphonoacetyl)-L-aspartic acid; Sparfosic Acid [INN]; NSC-224131; UNII-78QVZ7RG8L; 51321-79-0; L-ASPARTIC ACID, N-(PHOSPHONOACETYL)-; N-Phosphonacetyl-L-aspartate; Phosphonacetyl-L-aspartic acid; Acidum sparfosicum [INN-Latin]; Acido sparfosico [INN-Spanish]; Acide sparfosique [INN-French]; N-(Phosphonoacetyl)-asparaginsaeure; N-(Phosphonacetyl)-L-Aspartate; 78QVZ7RG8L; (2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid; Acido sparfosico; Acide sparfosique; Acidum; SPARFOSIC 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): 0 Molecular Weight (mw) 252.1
Logarithm of the Partition Coefficient (xlogp) -1.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C6H7NO8P-3
IUPAC Name
(2S)-2-[[2-[hydroxy(oxido)phosphoryl]acetyl]amino]butanedioate
Canonical SMILES
C([C@@H](C(=O)[O-])NC(=O)CP(=O)(O)[O-])C(=O)[O-]
InChI
InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/p-3/t3-/m0/s1
InChIKey
ZZKNRXZVGOYGJT-VKHMYHEASA-K
Cross-matching ID
PubChem CID
46926274
TTD ID
D0L6CN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aspartate carbamoyltransferase (CAD) TT2YT1K PYR1_HUMAN Inhibitor [1]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [2]
Carbonic anhydrase IV (CA-IV) TTZHA0O CAH4_HUMAN Inhibitor [2]
Pseudomonas Aspartate carbamoyltransferase (Pseudo pyrB) TTDRBPW PYRB_PSEPU Inhibitor [3]
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
Carbonic anhydrase IV (CA-IV) DTT CA4 1.58E-77 -2.02 -1.77
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
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.
2 Carbonic anhydrase inhibitors. Interaction of isozymes I, II, IV, V, and IX with organic phosphates and phosphonates. Bioorg Med Chem Lett. 2005 Mar 15;15(6):1683-6.
3 Mechanism of resistance of variants of the Lewis lung carcinoma to N-(phosphonacetyl)-L-aspartic acid. Cancer Res. 1981 Mar;41(3):894-904.