N-Carboxymethionine
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Identification
- Generic Name
- N-Carboxymethionine
- DrugBank Accession Number
- DB02899
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 193.221
Monoisotopic: 193.040878535 - Chemical Formula
- C6H11NO4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUrease subunit alpha Not Available Bacillus pasteurii UUrease subunit beta Not Available Bacillus pasteurii UUrease subunit gamma Not Available Bacillus pasteurii ULight-harvesting protein B-800/850 alpha chain Not Available Rhodopseudomonas acidophila ULight-harvesting protein B-800/850 beta chain Not Available Rhodopseudomonas acidophila UProbable rRNA methylase Not Available Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) UThymidylate synthase Not Available Escherichia coli (strain K12) - 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 methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine 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
- Methionine and derivatives
- Alternative Parents
- Thia fatty acids / Organic carbonic acids and derivatives / Carbamic acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Aliphatic acyclic compound / Carbamic acid / Carbamic acid derivative / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Dialkylthioether / Fatty acid / Fatty acyl / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, L-methionine derivative (CHEBI:41696)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LWQBAQJPCYBWJQ-BYPYZUCNSA-N
- InChI
- InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
- IUPAC Name
- (2S)-2-(carboxyamino)-4-(methylsulfanyl)butanoic acid
- SMILES
- [H][C@@](CCSC)(NC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1aiq / 1ajm / 1bjg / 1bq1 / 1dna / 1ev5 / 1ev8 / 1evf / 1evg / 1f4b … show 81 more
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 7.08 mg/mL ALOGPS logP -0.03 ALOGPS logP 0.36 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 3.48 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.63 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 43.88 m3·mol-1 Chemaxon Polarizability 18.44 Å3 Chemaxon Number of Rings 0 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 + 0.9103 Blood Brain Barrier + 0.893 Caco-2 permeable - 0.6851 P-glycoprotein substrate Non-substrate 0.5058 P-glycoprotein inhibitor I Non-inhibitor 0.934 P-glycoprotein inhibitor II Non-inhibitor 0.965 Renal organic cation transporter Non-inhibitor 0.9451 CYP450 2C9 substrate Non-substrate 0.6477 CYP450 2D6 substrate Non-substrate 0.7956 CYP450 3A4 substrate Non-substrate 0.6227 CYP450 1A2 substrate Non-inhibitor 0.7804 CYP450 2C9 inhibitor Non-inhibitor 0.8653 CYP450 2D6 inhibitor Non-inhibitor 0.9537 CYP450 2C19 inhibitor Non-inhibitor 0.8781 CYP450 3A4 inhibitor Non-inhibitor 0.9508 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9927 Ames test Non AMES toxic 0.792 Carcinogenicity Non-carcinogens 0.961 Biodegradation Not ready biodegradable 0.6198 Rat acute toxicity 1.6656 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9707 hERG inhibition (predictor II) Non-inhibitor 0.9749
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9700000000-5adb419e95ba9553ea29 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-635d3ec1f5cfdbe3cee9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-7900000000-144a2db36a195d1d2445 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-5885d2104cc440f495ee Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-7900000000-5dd2f32858e2975546de Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-877100039dd1192eb8ed Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-2ff07ee42936968f1898 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]- 132.16656 predictedDeepCCS 1.0 (2019) [M+H]+ 134.641 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.6402 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsUrease subunit alpha
- Kind
- Protein
- Organism
- Bacillus pasteurii
- Pharmacological action
- Unknown
- General Function
- Urease activity
- Specific Function
- Not Available
- Gene Name
- ureC
- Uniprot ID
- P41020
- Uniprot Name
- Urease subunit alpha
- Molecular Weight
- 61397.44 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. DetailsUrease subunit beta
- Kind
- Protein
- Organism
- Bacillus pasteurii
- Pharmacological action
- Unknown
- General Function
- Urease activity
- Specific Function
- Not Available
- Gene Name
- ureB
- Uniprot ID
- P41021
- Uniprot Name
- Urease subunit beta
- Molecular Weight
- 13958.485 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]
3. DetailsUrease subunit gamma
- Kind
- Protein
- Organism
- Bacillus pasteurii
- Pharmacological action
- Unknown
- General Function
- Urease activity
- Specific Function
- Not Available
- Gene Name
- ureA
- Uniprot ID
- P41022
- Uniprot Name
- Urease subunit gamma
- Molecular Weight
- 11145.885 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]
- Kind
- Protein
- Organism
- Rhodopseudomonas acidophila
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Antenna complexes are light-harvesting systems, which transfer the excitation energy to the reaction centers.
- Gene Name
- Not Available
- Uniprot ID
- P26789
- Uniprot Name
- Light-harvesting protein B-800/850 alpha chain
- Molecular Weight
- 5653.73 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]
- Kind
- Protein
- Organism
- Rhodopseudomonas acidophila
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Antenna complexes are light-harvesting systems, which transfer the excitation energy to the reaction centers.
- Gene Name
- Not Available
- Uniprot ID
- P26790
- Uniprot Name
- Light-harvesting protein B-800/850 beta chain
- Molecular Weight
- 4554.18 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]
6. DetailsProbable rRNA methylase
- Kind
- Protein
- Organism
- Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
- Pharmacological action
- Unknown
- General Function
- Rna binding
- Specific Function
- Specifically methylates the cytosines at positions 1400 (m5C1400), 1404 (m5C1404) and 1407 (m5C1407) of 16S rRNA. C1400, C1404 and C1407 are methylated in a 30S subunit substrate, but only C1400 an...
- Gene Name
- rsmF
- Uniprot ID
- Q5SII2
- Uniprot Name
- Ribosomal RNA small subunit methyltransferase F
- Molecular Weight
- 49739.095 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]
7. DetailsThymidylate synthase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Thymidylate synthase activity
- Specific Function
- Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation.
- Gene Name
- thyA
- Uniprot ID
- P0A884
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 30479.475 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