Maleic acid
Identification
- Name
- Maleic acid
- Accession Number
- DB04299
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Maleic acid (DB04299)
- Weight
- Average: 116.0722
Monoisotopic: 116.010958616 - Chemical Formula
- C4H4O4
- Synonyms
- (Z)-2-butenedioic acid
- (Z)-butenedioic acid
- cis-1,2-ethylenedicarboxylic acid
- cis-but-2-enedioic acid
- cis-Butenedioic acid
- Maleic acid
- Toxilic acid
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UAspartate aminotransferase, cytoplasmic Not Available Humans UAspartate aminotransferase Not Available Escherichia coli (strain K12) UTrypanothione reductase Not Available Trypanosoma cruzi UAspartate aminotransferase Not Available Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) UAromatic-amino-acid aminotransferase Not Available Paracoccus denitrificans - 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Dicarboxylic acids and derivatives
- Direct Parent
- Dicarboxylic acids and derivatives
- Alternative Parents
- Unsaturated fatty acids / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Fatty acyl / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- butenedioic acid (CHEBI:18300)
Chemical Identifiers
- UNII
- 91XW058U2C
- CAS number
- 110-16-7
- InChI Key
- VZCYOOQTPOCHFL-UPHRSURJSA-N
- InChI
- InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
- IUPAC Name
- (2Z)-but-2-enedioic acid
- SMILES
- OC(=O)\C=C/C(O)=O
References
- Synthesis Reference
Yasuhisha Fukumoto, Noboru Moriyama, Takashi Itoi, "Maleic acid copolymer, production thereof and scale-preventing agent containing the same." U.S. Patent US4589995, issued August, 1933.
US4589995- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000176
- KEGG Compound
- C01384
- PubChem Compound
- 444266
- PubChem Substance
- 46508977
- ChemSpider
- 392248
- 1426330
- ChEBI
- 18300
- ChEMBL
- CHEMBL539648
- ZINC
- ZINC000012358683
- PDBe Ligand
- MAE
- Wikipedia
- Maleic_acid
- PDB Entries
- 1ahy / 1amr / 1aog / 1ari / 1asa / 1asb / 1asd / 1ase / 1asg / 1asm … show 21 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 130.5 °C PhysProp water solubility 4.41E+005 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP -0.48 SANGSTER (1994) pKa 1.83 LIDE,DR (1996) - Predicted Properties
Property Value Source logP -0.041 ChemAxon pKa (Strongest Acidic) 2.85 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 74.6 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 24.61 m3·mol-1 ChemAxon Polarizability 9.19 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.874 Blood Brain Barrier + 0.9017 Caco-2 permeable - 0.6728 P-glycoprotein substrate Non-substrate 0.8006 P-glycoprotein inhibitor I Non-inhibitor 0.985 P-glycoprotein inhibitor II Non-inhibitor 0.9808 Renal organic cation transporter Non-inhibitor 0.9583 CYP450 2C9 substrate Non-substrate 0.8262 CYP450 2D6 substrate Non-substrate 0.9397 CYP450 3A4 substrate Non-substrate 0.8039 CYP450 1A2 substrate Non-inhibitor 0.9659 CYP450 2C9 inhibitor Non-inhibitor 0.949 CYP450 2D6 inhibitor Non-inhibitor 0.9606 CYP450 2C19 inhibitor Non-inhibitor 0.9773 CYP450 3A4 inhibitor Non-inhibitor 0.9554 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9899 Ames test Non AMES toxic 0.9132 Carcinogenicity Non-carcinogens 0.513 Biodegradation Ready biodegradable 0.7561 Rat acute toxicity 1.6871 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9836 hERG inhibition (predictor II) Non-inhibitor 0.9891
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Biosynthesis of L-glutamate from L-aspartate or L-cysteine. Important regulator of levels of glutamate, the major excitatory neurotransmitter of the vertebrate central nervous system. Acts as a sca...
- Gene Name
- GOT1
- Uniprot ID
- P17174
- Uniprot Name
- Aspartate aminotransferase, cytoplasmic
- Molecular Weight
- 46247.14 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Not Available
- Gene Name
- aspC
- Uniprot ID
- P00509
- Uniprot Name
- Aspartate aminotransferase
- Molecular Weight
- 43572.965 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
- Kind
- Protein
- Organism
- Trypanosoma cruzi
- Pharmacological action
- Unknown
- General Function
- Trypanothione-disulfide reductase activity
- Specific Function
- Trypanothione is the parasite analog of glutathione; this enzyme is the equivalent of glutathione reductase.
- Gene Name
- TPR
- Uniprot ID
- P28593
- Uniprot Name
- Trypanothione reductase
- Molecular Weight
- 53867.475 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
- Kind
- Protein
- Organism
- Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Not Available
- Gene Name
- aspC
- Uniprot ID
- Q56232
- Uniprot Name
- Aspartate aminotransferase
- Molecular Weight
- 42050.62 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
- Kind
- Protein
- Organism
- Paracoccus denitrificans
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Shows activities toward both dicarboxylic and aromatic substrates.
- Gene Name
- tyrB
- Uniprot ID
- P95468
- Uniprot Name
- Aromatic-amino-acid aminotransferase
- Molecular Weight
- 42731.635 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 13:24 / Updated on February 24, 2021 23:07