Identification
- Generic Name
- O-Succinylbenzoate
- DrugBank Accession Number
- DB02251
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for O-Succinylbenzoate (DB02251)
- Weight
- Average: 222.1941
Monoisotopic: 222.05282343 - Chemical Formula
- C11H10O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UO-succinylbenzoate-CoA synthase Not Available Thermobifida fusca (strain YX) UN-acylamino acid racemase Not Available Amycolatopsis sp. Uo-succinylbenzoate synthase Not Available Escherichia 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alkyl-phenylketones
- Alternative Parents
- Butyrophenones / Benzoic acids / Gamma-keto acids and derivatives / Benzoyl derivatives / Aryl alkyl ketones / Dicarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alkyl-phenylketone / Aromatic homomonocyclic compound / Aryl alkyl ketone / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Butyrophenone / Carboxylic acid / Carboxylic acid derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- dicarboxylic acid (CHEBI:44788)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- XX4Y7I0FTT
- CAS number
- 27415-09-4
- InChI Key
- YIVWQNVQRXFZJB-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
- IUPAC Name
- 2-(3-carboxypropanoyl)benzoic acid
- SMILES
- OC(=O)CCC(=O)C1=C(C=CC=C1)C(O)=O
References
Clinical Trials
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
Property Value Source Water Solubility 0.557 mg/mL ALOGPS logP 0.87 ALOGPS logP 1.01 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 3.42 Chemaxon pKa (Strongest Basic) -7.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 91.67 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 54.61 m3·mol-1 Chemaxon Polarizability 21.23 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8611 Blood Brain Barrier + 0.7991 Caco-2 permeable + 0.5053 P-glycoprotein substrate Non-substrate 0.6712 P-glycoprotein inhibitor I Non-inhibitor 0.9346 P-glycoprotein inhibitor II Non-inhibitor 0.9532 Renal organic cation transporter Non-inhibitor 0.9164 CYP450 2C9 substrate Non-substrate 0.8393 CYP450 2D6 substrate Non-substrate 0.9179 CYP450 3A4 substrate Non-substrate 0.7414 CYP450 1A2 substrate Non-inhibitor 0.8826 CYP450 2C9 inhibitor Non-inhibitor 0.9749 CYP450 2D6 inhibitor Non-inhibitor 0.9485 CYP450 2C19 inhibitor Non-inhibitor 0.9586 CYP450 3A4 inhibitor Non-inhibitor 0.9695 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9812 Ames test Non AMES toxic 0.9396 Carcinogenicity Non-carcinogens 0.9019 Biodegradation Ready biodegradable 0.9401 Rat acute toxicity 2.2594 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9312 hERG inhibition (predictor II) Non-inhibitor 0.9458
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Thermobifida fusca (strain YX)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- menC
- Uniprot ID
- Q47Q21
- Uniprot Name
- o-succinylbenzoate synthase
- Molecular Weight
- 34099.61 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. [Article]
- Kind
- Protein
- Organism
- Amycolatopsis sp.
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- Aaar
- Uniprot ID
- Q44244
- Uniprot Name
- o-succinylbenzoate synthase
- Molecular Weight
- 39406.005 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. [Article]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- menC
- Uniprot ID
- P29208
- Uniprot Name
- o-succinylbenzoate synthase
- Molecular Weight
- 35476.215 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52