3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID
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Identification
- Generic Name
- 3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID
- DrugBank Accession Number
- DB08041
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 329.3472
Monoisotopic: 329.126322723 - Chemical Formula
- C18H19NO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenethylamines
- Direct Parent
- Amphetamines and derivatives
- Alternative Parents
- Benzyloxycarbonyls / Monosaccharides / Alpha hydroxy acids and derivatives / Carbamate esters / Secondary alcohols / Organic carbonic acids and derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- Alcohol / Alpha-hydroxy acid / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzyloxycarbonyl / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Carboxylic acid derivative 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
- JXJYTERRLRAUSF-JKSUJKDBSA-N
- InChI
- InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1
- IUPAC Name
- (2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid
- SMILES
- [H][C@@](CC1=CC=CC=C1)(NC(=O)OCC1=CC=CC=C1)[C@@]([H])(O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10958449
- PubChem Substance
- 99444512
- ChemSpider
- 9133666
- ZINC
- ZINC000013354101
- PDBe Ligand
- KI2
- PDB Entries
- 1nh0 / 1u8g
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 0.178 mg/mL ALOGPS logP 1.78 ALOGPS logP 2.61 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 3.75 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.86 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 86.76 m3·mol-1 Chemaxon Polarizability 33.72 Å3 Chemaxon Number of Rings 2 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 + 0.765 Blood Brain Barrier - 0.5078 Caco-2 permeable - 0.7257 P-glycoprotein substrate Non-substrate 0.6048 P-glycoprotein inhibitor I Non-inhibitor 0.7881 P-glycoprotein inhibitor II Inhibitor 0.6793 Renal organic cation transporter Non-inhibitor 0.9046 CYP450 2C9 substrate Non-substrate 0.7367 CYP450 2D6 substrate Non-substrate 0.8371 CYP450 3A4 substrate Non-substrate 0.6076 CYP450 1A2 substrate Non-inhibitor 0.5 CYP450 2C9 inhibitor Non-inhibitor 0.7916 CYP450 2D6 inhibitor Non-inhibitor 0.8541 CYP450 2C19 inhibitor Non-inhibitor 0.8736 CYP450 3A4 inhibitor Non-inhibitor 0.867 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7819 Ames test Non AMES toxic 0.6819 Carcinogenicity Non-carcinogens 0.9378 Biodegradation Not ready biodegradable 0.6586 Rat acute toxicity 2.0921 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9849 hERG inhibition (predictor II) Non-inhibitor 0.8035
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9551000000-f67ac28fd71d3c69d77c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-4933000000-b8b0d18804fa8a351f2d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-6910000000-e79e3582b15abbb8a01e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-7931000000-9ec331033c5006f75981 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-3900000000-20cacbf2b6bee103d876 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9600000000-5db93960ef13031b5e98 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000w-1900000000-c9aa4cd1006255fe8ea4 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]- 169.7556 predictedDeepCCS 1.0 (2019) [M+H]+ 172.1136 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.28214 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein and Gag polyprotein may regulate their own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, Gag-Pol and Gag would promote translation, whereas at hig...
- Gene Name
- gag-pol
- Uniprot ID
- P03367
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163278.36 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 21:27 / Updated at June 12, 2020 16:52