(2R)-2-benzyl-3-nitropropanoic acid
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Identification
- Generic Name
- (2R)-2-benzyl-3-nitropropanoic acid
- DrugBank Accession Number
- DB06924
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 209.1986
Monoisotopic: 209.068807845 - Chemical Formula
- C10H11NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarboxypeptidase A1 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
- Benzene and substituted derivatives / C-nitro compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- 3-phenylpropanoic-acid / Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Benzenoid / C-nitro compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives show 11 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GCXOTBPCUQHSAO-SECBINFHSA-N
- InChI
- InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1
- IUPAC Name
- (2R)-2-benzyl-3-nitropropanoic acid
- SMILES
- [H][C@@](CC1=CC=CC=C1)(C[N+]([O-])=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24768537
- PubChem Substance
- 99443395
- ChemSpider
- 23319419
- BindingDB
- 50373038
- ChEMBL
- CHEMBL407567
- ZINC
- ZINC000016052526
- PDBe Ligand
- 23N
- PDB Entries
- 2rfh
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 0.445 mg/mL ALOGPS logP 1.44 ALOGPS logP 1.87 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 4.14 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 80.44 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 51.64 m3·mol-1 Chemaxon Polarizability 19.77 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 + 0.8501 Blood Brain Barrier + 0.7162 Caco-2 permeable - 0.522 P-glycoprotein substrate Non-substrate 0.8197 P-glycoprotein inhibitor I Non-inhibitor 0.9451 P-glycoprotein inhibitor II Non-inhibitor 0.9902 Renal organic cation transporter Non-inhibitor 0.8651 CYP450 2C9 substrate Non-substrate 0.8311 CYP450 2D6 substrate Non-substrate 0.8536 CYP450 3A4 substrate Non-substrate 0.6271 CYP450 1A2 substrate Non-inhibitor 0.6094 CYP450 2C9 inhibitor Non-inhibitor 0.901 CYP450 2D6 inhibitor Non-inhibitor 0.9241 CYP450 2C19 inhibitor Non-inhibitor 0.858 CYP450 3A4 inhibitor Non-inhibitor 0.9757 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9765 Ames test AMES toxic 0.6971 Carcinogenicity Non-carcinogens 0.5937 Biodegradation Ready biodegradable 0.8274 Rat acute toxicity 2.2475 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7552 hERG inhibition (predictor II) Non-inhibitor 0.9409
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9800000000-be926e1a16b710bbaed1 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 142.90645 predictedDeepCCS 1.0 (2019) [M+H]+ 144.8977 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.8453 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCarboxypeptidase A1
- 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]
Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52