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]
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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: CHEBI:16348
CAS Number: 504-88-1
TTD ID: D0Z1ZI

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.