NAV

(S)-oxalosuccinic acid

Identification

Generic Name
(S)-oxalosuccinic acid
DrugBank Accession Number
DB02190
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 190.1076
Monoisotopic: 190.011352546
Chemical Formula
C6H6O7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIsocitrate dehydrogenase [NADP]Not AvailableEscherichia coli (strain K12)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Tricarboxylic acids and derivatives
Direct Parent
Tricarboxylic acids and derivatives
Alternative Parents
Gamma-keto acids and derivatives / Beta-keto acids and derivatives / Beta-hydroxy ketones / Alpha-keto acids and derivatives / 1,3-dicarbonyl compounds / Alpha-hydroxy ketones / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
1,3-dicarbonyl compound / Aliphatic acyclic compound / Alpha-hydroxy ketone / Alpha-keto acid / Beta-hydroxy ketone / Beta-keto acid / Carbonyl group / Carboxylic acid / Gamma-keto acid / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
oxalosuccinic acid (CHEBI:44712)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UFSCUAXLTRFIDC-REOHCLBHSA-N
InChI
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1
IUPAC Name
(2S)-1-oxopropane-1,2,3-tricarboxylic acid
SMILES
[H][C@@](CC(O)=O)(C(O)=O)C(=O)C(O)=O

References

General References
Not Available
PubChem Compound
5496597
PubChem Substance
46507484
ChemSpider
4593408
ChEBI
44712
ZINC
ZINC000001530145
PDBe Ligand
OXS
PDB Entries
1idc

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility7.47 mg/mLALOGPS
logP-0.55ALOGPS
logP-0.37Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.38Chemaxon
pKa (Strongest Basic)-10Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area128.97 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity35.17 m3·mol-1Chemaxon
Polarizability14.84 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6965
Blood Brain Barrier+0.9055
Caco-2 permeable-0.8416
P-glycoprotein substrateNon-substrate0.7316
P-glycoprotein inhibitor INon-inhibitor0.9583
P-glycoprotein inhibitor IINon-inhibitor0.896
Renal organic cation transporterNon-inhibitor0.9499
CYP450 2C9 substrateNon-substrate0.8678
CYP450 2D6 substrateNon-substrate0.9041
CYP450 3A4 substrateNon-substrate0.7486
CYP450 1A2 substrateNon-inhibitor0.9641
CYP450 2C9 inhibitorNon-inhibitor0.9736
CYP450 2D6 inhibitorNon-inhibitor0.9598
CYP450 2C19 inhibitorNon-inhibitor0.9702
CYP450 3A4 inhibitorNon-inhibitor0.9609
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9903
Ames testNon AMES toxic0.7615
CarcinogenicityNon-carcinogens0.7636
BiodegradationReady biodegradable0.8863
Rat acute toxicity1.9554 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9894
hERG inhibition (predictor II)Non-inhibitor0.9751
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0005-6900000000-05e6953cf97abc6dd674
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-0900000000-72a1f9cad869830c20a1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-7900000000-3337634b215cc35f9bc7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9500000000-b19a4024c67d2251a15e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-9600000000-8fde5d8f4b84ef017e1c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uka-9500000000-163ba723e7288137239d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-8cde437c549693216ab9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.76132
predicted
DeepCCS 1.0 (2019)
[M+H]+137.07341
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.03897
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Isocitrate dehydrogenase [NADP]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Nad binding
Specific Function
Not Available
Gene Name
icd
Uniprot ID
P08200
Uniprot Name
Isocitrate dehydrogenase [NADP]
Molecular Weight
45756.335 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52