Identification
- Generic Name
- L-BENZYLSUCCINIC ACID
- DrugBank Accession Number
- DB07506
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for L-BENZYLSUCCINIC ACID (DB07506)
- Weight
- Average: 208.2106
Monoisotopic: 208.073558872 - Chemical Formula
- C11H12O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UCarboxypeptidase A1 Not Available Humans UThermolysin Not Available Bacillus thermoproteolyticus URetinoid-inducible serine carboxypeptidase Not Available Humans - 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. View sample adverse effects data in our new Data Library!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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Phenylpropanoic acids
- Sub Class
- Not Available
- Direct Parent
- Phenylpropanoic acids
- Alternative Parents
- Dicarboxylic acids and derivatives / Benzene and substituted derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 3-phenylpropanoic-acid / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- 2-benzylsuccinic acid (CHEBI:41241)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GTOFKXZQQDSVFH-SECBINFHSA-N
- InChI
- InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
- IUPAC Name
- (2R)-2-benzylbutanedioic acid
- SMILES
- [H][C@](CC(O)=O)(CC1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C09816
- PubChem Compound
- 444797
- PubChem Substance
- 99443977
- ChemSpider
- 392620
- BindingDB
- 50373036
- ChEBI
- 41241
- ChEMBL
- CHEMBL259621
- ZINC
- ZINC000000291743
- PDBe Ligand
- BZS
- PDB Entries
- 1cbx / 1hyt / 1wht / 4a38 / 4duk
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 1.47 mg/mL ALOGPS logP 1.43 ALOGPS logP 1.72 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 4.25 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 5 Chemaxon Refractivity 52.81 m3·mol-1 Chemaxon Polarizability 20.5 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 + 0.805 Blood Brain Barrier + 0.8506 Caco-2 permeable - 0.5679 P-glycoprotein substrate Non-substrate 0.6693 P-glycoprotein inhibitor I Non-inhibitor 0.9851 P-glycoprotein inhibitor II Non-inhibitor 0.9856 Renal organic cation transporter Non-inhibitor 0.9356 CYP450 2C9 substrate Non-substrate 0.8201 CYP450 2D6 substrate Non-substrate 0.9305 CYP450 3A4 substrate Non-substrate 0.787 CYP450 1A2 substrate Non-inhibitor 0.9566 CYP450 2C9 inhibitor Non-inhibitor 0.9908 CYP450 2D6 inhibitor Non-inhibitor 0.9491 CYP450 2C19 inhibitor Non-inhibitor 0.9879 CYP450 3A4 inhibitor Non-inhibitor 0.9699 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9901 Ames test Non AMES toxic 0.9215 Carcinogenicity Non-carcinogens 0.8391 Biodegradation Ready biodegradable 0.7683 Rat acute toxicity 2.0580 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9763 hERG inhibition (predictor II) Non-inhibitor 0.977
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 140.68596 predictedDeepCCS 1.0 (2019) [M+H]+ 143.08153 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.99406 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Carboxypeptidase that catalyzes the release of a C-terminal amino acid, but has little or no action with -Asp, -Glu, -Arg, -Lys or -Pro.
- Gene Name
- CPA1
- Uniprot ID
- P15085
- Uniprot Name
- Carboxypeptidase A1
- Molecular Weight
- 47139.86 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
- Bacillus thermoproteolyticus
- Pharmacological action
- Unknown
- General Function
- Metalloendopeptidase activity
- Specific Function
- Extracellular zinc metalloprotease.
- Gene Name
- npr
- Uniprot ID
- P00800
- Uniprot Name
- Thermolysin
- Molecular Weight
- 60103.515 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
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type carboxypeptidase activity
- Specific Function
- May be involved in vascular wall and kidney homeostasis.
- Gene Name
- SCPEP1
- Uniprot ID
- Q9HB40
- Uniprot Name
- Retinoid-inducible serine carboxypeptidase
- Molecular Weight
- 50830.325 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 September 15, 2010 21:23 / Updated at June 12, 2020 16:52