Details of the Drug

General Information of Drug (ID: DML3HEM)

Drug Name
Dicarboxylate
Synonyms
1,3-Propanedioic acid; 9KX7ZMG0MK; AI3-15375; BRN 1751370; CHEBI:30794; Carboxyacetic acid; DICARBOXYLIC ACID C3; Dicarboxylate; Dicarboxylic acid; Dicarboxymethane; EINECS 205-503-0; Kyselina malonova; Kyselina malonova [Czech]; METAHNEDICARBOXYLIC ACID; MFCD00002707; Malonic acid; Malonic acid, 99%; Methanedicarbonic acid; Methanedicarboxylic acid; NSC 8124; NSC8124; OFOBLEOULBTSOW-UHFFFAOYSA-N; PROPANEDIOLIC ACID; Thallium malonate; UNII-9KX7ZMG0MK; USAF EK-695; alpha,omega-Dicarboxylic acid; malonic acid; propanedioic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 104.061
Logarithm of the Partition Coefficient (xlogp) -0.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C3H4O4
IUPAC Name
propanedioic acid
Canonical SMILES
C(C(=O)O)C(=O)O
InChI
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
InChIKey
OFOBLEOULBTSOW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
867
ChEBI ID
CHEMBL7942
CAS Number
141-82-2
UNII
9KX7ZMG0MK
DrugBank ID
DB02175
VARIDT ID
DR01245
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Sodium/dicarboxylate cotransporter 1 (SLC13A2) DTUO05P S13A2_HUMAN Substrate [1]
Sodium/dicarboxylate cotransporter 3 (SLC13A3) DTKXTPW S13A3_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PPARGC1A) OTHCDQ22 PRGC1_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Evidence for epistatic interaction between VDR and SLC13A2 genes in the pathogenesis of hypocitraturia in recurrent calcium oxalate stone formers. J Nephrol. 2017 Jun;30(3):411-418.
2 SLC13A3 variants cause acute reversible leukoencephalopathy and -ketoglutarate accumulation. Ann Neurol. 2019 Mar;85(3):385-395.
3 A cardiac-specific robotized cellular assay identified families of human ligands as inducers of PGC-1 expression and mitochondrial biogenesis. PLoS One. 2012;7(10):e46753. doi: 10.1371/journal.pone.0046753. Epub 2012 Oct 3.