Details of the Drug

General Information of Drug (ID: DMH798G)

Drug Name
3-nitropropionate
Synonyms
3-Nitropropanoate; 3-nitro-1-propionate; CHEMBL451226; 3-nitropropanoate anion; 3-nitropropionate anion; 3-nitropropanoate(1-); 3-nitropropionate(1-); AC1ODZ5Z; SCHEMBL3292643; CHEBI:59899; BDBM50274515
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) 119.08
Logarithm of the Partition Coefficient (xlogp) -0.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C3H5NO4
IUPAC Name
3-nitropropanoic acid
Canonical SMILES
C(C[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
InChIKey
WBLZUCOIBUDNBV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1678
ChEBI ID
CHEMBL451226
CAS Number
504-88-1
TTD ID
D0Z1ZI
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mycobacterium Isocitrate lyase (MycB icl) TT58ZYW ACEA_MYCTU Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure of isocitrate lyase, a persistence factor of Mycobacterium tuberculosis. Nat Struct Biol. 2000 Aug;7(8):663-8.