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Identification
NameN-Carboxymethionine
Accession NumberDB02899  (EXPT01067)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 193.221
Monoisotopic: 193.040878535
Chemical FormulaC6H11NO4S
InChI KeyLWQBAQJPCYBWJQ-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Thymidylate synthaseProteinunknownNot AvailableEscherichia coli (strain K12)P0A884 details
Urease subunit alphaProteinunknownNot AvailableBacillus pasteuriiP41020 details
Urease subunit betaProteinunknownNot AvailableBacillus pasteuriiP41021 details
Urease subunit gammaProteinunknownNot AvailableBacillus pasteuriiP41022 details
Light-harvesting protein B-800/850 alpha chainProteinunknownNot AvailableRhodopseudomonas acidophilaP26789 details
Light-harvesting protein B-800/850 beta chainProteinunknownNot AvailableRhodopseudomonas acidophilaP26790 details
Ribosomal RNA small subunit methyltransferase FProteinunknownNot AvailableThermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)Q5SII2 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9103
Blood Brain Barrier+0.893
Caco-2 permeable-0.6851
P-glycoprotein substrateNon-substrate0.5058
P-glycoprotein inhibitor INon-inhibitor0.934
P-glycoprotein inhibitor IINon-inhibitor0.965
Renal organic cation transporterNon-inhibitor0.9451
CYP450 2C9 substrateNon-substrate0.6477
CYP450 2D6 substrateNon-substrate0.7956
CYP450 3A4 substrateNon-substrate0.6227
CYP450 1A2 substrateNon-inhibitor0.7804
CYP450 2C9 inhibitorNon-inhibitor0.8653
CYP450 2D6 inhibitorNon-inhibitor0.9537
CYP450 2C19 inhibitorNon-inhibitor0.8781
CYP450 3A4 inhibitorNon-inhibitor0.9508
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9927
Ames testNon AMES toxic0.792
CarcinogenicityNon-carcinogens0.961
BiodegradationNot ready biodegradable0.6198
Rat acute toxicity1.6656 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9707
hERG inhibition (predictor II)Non-inhibitor0.9749
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.08 mg/mLALOGPS
logP-0.03ALOGPS
logP0.36ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.48ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.88 m3·mol-1ChemAxon
Polarizability18.44 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methionine and derivatives. These are organic compounds derived from the alpha-amino acid methionine.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentMethionine and derivatives
Alternative Parents
Substituents
  • Methionine or derivatives
  • Thia fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Carbamic acid derivative
  • Carbamic acid
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors

Targets

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
Molecular Weight:
30479.475 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. 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. [PubMed:17016423 ]
  3. 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 ]
Kind
Protein
Organism
Bacillus pasteurii
Pharmacological action
unknown
General Function:
Urease activity
Specific Function:
Not Available
Gene Name:
ureC
Uniprot ID:
P41020
Molecular Weight:
61397.44 Da
References
  1. 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 ]
Kind
Protein
Organism
Bacillus pasteurii
Pharmacological action
unknown
General Function:
Urease activity
Specific Function:
Not Available
Gene Name:
ureB
Uniprot ID:
P41021
Molecular Weight:
13958.485 Da
References
  1. 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 ]
Kind
Protein
Organism
Bacillus pasteurii
Pharmacological action
unknown
General Function:
Urease activity
Specific Function:
Not Available
Gene Name:
ureA
Uniprot ID:
P41022
Molecular Weight:
11145.885 Da
References
  1. 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 ]
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
Molecular Weight:
5653.73 Da
References
  1. 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 ]
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
Molecular Weight:
4554.18 Da
References
  1. 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 ]
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 and C1404 are methylated when naked 16S rRNA is the substrate. Methylation by RsmF may facilitate growth at temperatures outside the optimal growth temperature.
Gene Name:
rsmF
Uniprot ID:
Q5SII2
Molecular Weight:
49739.095 Da
References
  1. 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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23