N-Carbamoylphenylalanine
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Identification
- Generic Name
- N-Carbamoylphenylalanine
- DrugBank Accession Number
- DB04058
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 208.2139
Monoisotopic: 208.08479226 - Chemical Formula
- C10H12N2O3
- Synonyms
- (-)-N-Carbamoylphenylalanine
- N-(Aminocarbonyl)-L-phenylalanine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarboxypeptidase A1 Not Available Humans UN-carbamoyl-D-amino acid hydrolase Not Available Agrobacterium sp. (strain KNK712) - 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 / Ureas / 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 10 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7XS3UG99LC
- CAS number
- 949-45-1
- InChI Key
- IPWQOZCSQLTKOI-QMMMGPOBSA-N
- InChI
- InChI=1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1
- IUPAC Name
- (2S)-2-(carbamoylamino)-3-phenylpropanoic acid
- SMILES
- NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446054
- PubChem Substance
- 46508920
- ChemSpider
- 393512
- ZINC
- ZINC000003581319
- PDBe Ligand
- ING
- PDB Entries
- 1hdu / 1uf8
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 1.84 mg/mL ALOGPS logP 0.65 ALOGPS logP 0.56 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 3.96 Chemaxon pKa (Strongest Basic) -2.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.42 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 53.24 m3·mol-1 Chemaxon Polarizability 20.45 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 + 0.7792 Blood Brain Barrier + 0.8432 Caco-2 permeable - 0.7515 P-glycoprotein substrate Non-substrate 0.6073 P-glycoprotein inhibitor I Non-inhibitor 0.9894 P-glycoprotein inhibitor II Non-inhibitor 0.9946 Renal organic cation transporter Non-inhibitor 0.9462 CYP450 2C9 substrate Non-substrate 0.7215 CYP450 2D6 substrate Non-substrate 0.8199 CYP450 3A4 substrate Non-substrate 0.8281 CYP450 1A2 substrate Non-inhibitor 0.9683 CYP450 2C9 inhibitor Non-inhibitor 0.9452 CYP450 2D6 inhibitor Non-inhibitor 0.9531 CYP450 2C19 inhibitor Non-inhibitor 0.9506 CYP450 3A4 inhibitor Non-inhibitor 0.8915 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9871 Ames test Non AMES toxic 0.8961 Carcinogenicity Non-carcinogens 0.9098 Biodegradation Ready biodegradable 0.6139 Rat acute toxicity 1.5426 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9845 hERG inhibition (predictor II) Non-inhibitor 0.9833
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-8900000000-40c413368b45ca0f504b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-53af15906454e6e98294 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00dj-8900000000-031cf807544d13e46cc6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-5900000000-a8210b6457f1f41e2ed6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1900000000-41e2c968a964008d1c7d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-35c328df0e93500e68de Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxu-5900000000-156fe75518dd355e1407 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]- 141.7224 predictedDeepCCS 1.0 (2019) [M+H]+ 144.11797 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.03049 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]
2. DetailsN-carbamoyl-D-amino acid hydrolase
- Kind
- Protein
- Organism
- Agrobacterium sp. (strain KNK712)
- Pharmacological action
- Unknown
- General Function
- N-carbamoyl-d-amino acid hydrolase activity
- Specific Function
- The enzyme catalyzes the hydrolysis of N-carbamoyl-D-amino acids to the corresponding which are useful intermediates in the preparation of beta-lactam antibiotics. Industrial production of beta-lac...
- Gene Name
- Not Available
- Uniprot ID
- P60327
- Uniprot Name
- N-carbamoyl-D-amino acid hydrolase
- Molecular Weight
- 34285.095 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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