Jump to section
IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyN-BENZOYL-D-ALANINE
Identification
- Name
- N-BENZOYL-D-ALANINE
- Accession Number
- DB08508
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
Structure for N-BENZOYL-D-ALANINE (DB08508)
- Synonyms
- Not Available
- Categories
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 193.1992
Monoisotopic: 193.073893223 - Chemical Formula
- C10H11NO3
- InChI Key
- UAQVHNZEONHPQG-SSDOTTSWSA-N
- InChI
- InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1
- IUPAC Name
- (2R)-2-(phenylformamido)propanoic acid
- SMILES
- [H][C@](C)(NC(=O)C1=CC=CC=C1)C(O)=O
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UPenicillin-binding protein 1b Not Available Streptococcus pneumoniae (strain ATCC BAA-255 / R6) - 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
- General References
- Not Available
- External Links
- PubChem Compound
- 91514
- PubChem Substance
- 99444979
- ChemSpider
- 82635
- ChEMBL
- CHEMBL55771
- HET
- S2D
- PDB Entries
- 2xd5
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 2.07 mg/mL ALOGPS logP 0.88 ALOGPS logP 1.09 ChemAxon logS -2 ALOGPS pKa (Strongest Acidic) 3.66 ChemAxon pKa (Strongest Basic) -1.3 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 66.4 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 50.61 m3·mol-1 ChemAxon Polarizability 19.45 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 + 0.947 Blood Brain Barrier + 0.8999 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.7627 P-glycoprotein inhibitor I Non-inhibitor 0.9872 P-glycoprotein inhibitor II Non-inhibitor 0.9951 Renal organic cation transporter Non-inhibitor 0.9669 CYP450 2C9 substrate Non-substrate 0.744 CYP450 2D6 substrate Non-substrate 0.8609 CYP450 3A4 substrate Non-substrate 0.7499 CYP450 1A2 substrate Non-inhibitor 0.9407 CYP450 2C9 inhibitor Non-inhibitor 0.968 CYP450 2D6 inhibitor Non-inhibitor 0.9701 CYP450 2C19 inhibitor Non-inhibitor 0.9688 CYP450 3A4 inhibitor Non-inhibitor 0.972 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9933 Ames test Non AMES toxic 0.9749 Carcinogenicity Non-carcinogens 0.8252 Biodegradation Ready biodegradable 0.7604 Rat acute toxicity 1.4861 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9942 hERG inhibition (predictor II) Non-inhibitor 0.9873
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Hippuric acids
- Alternative Parents
- N-acyl-alpha amino acids / Alanine and derivatives / Benzoyl derivatives / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Hippuric acid / N-acyl-alpha-amino acid / N-acyl-alpha amino acid or derivatives / Alanine or derivatives / Alpha-amino acid or derivatives / Benzoyl / Secondary carboxylic acid amide / Carboxamide group / Monocarboxylic acid or derivatives / Carboxylic acid show 10 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
Targets
- Kind
- Protein
- Organism
- Streptococcus pneumoniae (strain ATCC BAA-255 / R6)
- Pharmacological action
- Unknown
- General Function
- Transferase activity, transferring acyl groups
- Specific Function
- Not Available
- Gene Name
- pbp1b
- Uniprot ID
- Q7CRA4
- Uniprot Name
- Penicillin-binding protein 1b
- Molecular Weight
- 89479.92 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]
Drug created on September 15, 2010 15:32 / Updated on November 02, 2018 06:50