D-[(N-Hydroxyamino)Carbonyl]Phenylalanine
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Identification
- Generic Name
- D-[(N-Hydroxyamino)Carbonyl]Phenylalanine
- DrugBank Accession Number
- DB04316
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 224.2133
Monoisotopic: 224.079706882 - Chemical Formula
- C10H12N2O4
- 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 phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Phenylalanine and derivatives
- Alternative Parents
- N-carbamoyl-alpha amino acids / Phenylpropanoic acids / Amphetamines and derivatives / Organic carbonic acids and derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- 3-phenylpropanoic-acid / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Monocyclic benzene moiety show 9 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
- IOFPEOPOAMOMBE-MRVPVSSYSA-N
- InChI
- InChI=1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m1/s1
- IUPAC Name
- (2R)-2-[N-hydroxy-(C-hydroxycarbonimidoyl)amino]-3-phenylpropanoic acid
- SMILES
- [H]N(O)C(=O)N([H])[C@H](CC1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446049
- PubChem Substance
- 46505824
- ChemSpider
- 393509
- ZINC
- ZINC000003872182
- PDBe Ligand
- INF
- PDB Entries
- 1hdq
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 1.32 mg/mL ALOGPS logP 0.08 ALOGPS logP 0.9 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 4.03 Chemaxon pKa (Strongest Basic) 3.06 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 102.15 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 66.14 m3·mol-1 Chemaxon Polarizability 21.28 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 + 0.6747 Blood Brain Barrier + 0.8477 Caco-2 permeable - 0.7064 P-glycoprotein substrate Non-substrate 0.6397 P-glycoprotein inhibitor I Non-inhibitor 0.9716 P-glycoprotein inhibitor II Non-inhibitor 0.9939 Renal organic cation transporter Non-inhibitor 0.9583 CYP450 2C9 substrate Non-substrate 0.718 CYP450 2D6 substrate Non-substrate 0.8269 CYP450 3A4 substrate Non-substrate 0.7269 CYP450 1A2 substrate Non-inhibitor 0.8979 CYP450 2C9 inhibitor Non-inhibitor 0.9258 CYP450 2D6 inhibitor Non-inhibitor 0.9259 CYP450 2C19 inhibitor Non-inhibitor 0.9082 CYP450 3A4 inhibitor Non-inhibitor 0.9362 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9846 Ames test AMES toxic 0.6343 Carcinogenicity Non-carcinogens 0.8432 Biodegradation Not ready biodegradable 0.641 Rat acute toxicity 1.9645 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.978 hERG inhibition (predictor II) Non-inhibitor 0.967
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00mn-1910000000-ec7150e4d74d73f97929 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-02ta-1900000000-fae694930dd8df7ff68c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-3900000000-e6066d168943a5a35039 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1900000000-f1bf355bb608e8417359 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-3900000000-c1686405ec4dcdc30c59 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-106u-3900000000-47d3b27a0dc303ab6ed1 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]- 144.15837 predictedDeepCCS 1.0 (2019) [M+H]+ 146.55394 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.46648 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52