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Identification
NameN-Carboxymethionine
Accession NumberDB02899  (EXPT01067)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentN-acyl-alpha Amino Acids and Derivatives
Alternative parentsAmino Fatty Acids; Dicarboxylic Acids and Derivatives; Carbamic Acids; Polyols; Enolates; Carboxylic Acids; Polyamines; Thioethers
Substituentsdicarboxylic acid derivative; carbamic acid; carbamic acid derivative; polyol; thioether; polyamine; enolate; carboxylic acid; amine; organonitrogen compound
Classification descriptionThis compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
ADMET
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 substrate Non-inhibitor 0.8653
CYP450 2D6 substrate Non-inhibitor 0.9537
CYP450 2C19 substrate Non-inhibitor 0.8781
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility7.08e+00 g/lALOGPS
logP-0.03ALOGPS
logP0.36ChemAxon
logS-1.4ALOGPS
pKa (strongest acidic)3.48ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area86.63ChemAxon
rotatable bond count5ChemAxon
refractivity43.88ChemAxon
polarizability18.44ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound17753927
PubChem Substance46508277
ChemSpider16743925
HETCXM
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Thymidylate synthase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Thymidylate synthase P0A884 Details

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
  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
  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

2. Urease subunit alpha

Kind: protein

Organism: Bacillus pasteurii

Pharmacological action: unknown

Components

Name UniProt ID Details
Urease subunit alpha P41020 Details

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

3. Urease subunit beta

Kind: protein

Organism: Bacillus pasteurii

Pharmacological action: unknown

Components

Name UniProt ID Details
Urease subunit beta P41021 Details

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

4. Urease subunit gamma

Kind: protein

Organism: Bacillus pasteurii

Pharmacological action: unknown

Components

Name UniProt ID Details
Urease subunit gamma P41022 Details

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

5. Light-harvesting protein B-800/850 alpha chain

Kind: protein

Organism: Rhodopseudomonas acidophila

Pharmacological action: unknown

Components

Name UniProt ID Details
Light-harvesting protein B-800/850 alpha chain P26789 Details

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

6. Light-harvesting protein B-800/850 beta chain

Kind: protein

Organism: Rhodopseudomonas acidophila

Pharmacological action: unknown

Components

Name UniProt ID Details
Light-harvesting protein B-800/850 beta chain P26790 Details

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

7. Probable rRNA methylase

Kind: protein

Organism: Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)

Pharmacological action: unknown

Components

Name UniProt ID Details
Probable rRNA methylase Q5SII2 Details

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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19