Identification
- 创eric Name
- gamma-carboxy-L-glutamic酸
- DrugBank Accession Number
- DB03847
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for gamma-carboxy-L-glutamic acid (DB03847)
- Weight
-
Average: 191.1388
Monoisotopic: 191.042987025 - Chemical Formula
- C6H9NO6
- Synonyms
-
- (3S)-3-amino-1,1,3-propanetricarboxylic acid
- gamma-carboxy-glutamic acid
- gamma-Carboxyglutamic acid
- γ-carboxy-L-glutamic acid
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism UProthrombin Not Available Humans UOsteocalcin Not Available Humans UCoagulation factor X 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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
- Chemical TaxonomyProvided byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- 羧酸and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- Tricarboxylic acids and derivatives/Amino fatty acids/1,3-dicarbonyl compounds/Amino acids/羧酸/Organopnictogen compounds/Organic oxides/Monoalkylamines/Hydrocarbon derivatives
- Substituents
- 1,3-dicarbonyl compound/Aliphatic acyclic compound/Amine/Amino acid/Amino fatty acid/Carbonyl group/Carboxylic acid/Fatty acyl/Hydrocarbon derivative/L-alpha-amino acid
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, tricarboxylic acid (CHEBI:41450)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 16FQV4RZKL
- CAS number
- 53861-57-7
- InChI Key
- UHBYWPGGCSDKFX-VKHMYHEASA-N
- InChI
-
InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
- IUPAC Name
-
(1S)-1-aminopropane-1,3,3-tricarboxylic acid
- SMILES
-
N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O
References
- 创eral References
- Not Available
- External Links
-
- PubChem Compound
- 104625
- PubChem Substance
- 46505246
- ChemSpider
- 94455
- BindingDB
- 50076390
- ChEBI
- 61936
- ChEMBL
- CHEMBL38397
- ZINC
- ZINC000002004603
- PDBe Ligand
- CGU
- PDB Entries
- 1ad7/1ag7/1awy/1cfi/1dan/1iod/1j34/1j35/1lqv/1mgx… show 61 more
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 22.5 mg/mL ALOGPS logP -3 ALOGPS logP -3.6 Chemaxon logS -0.93 ALOGPS pKa (Strongest Acidic) 1.48 Chemaxon pKa (Strongest Basic) 9.54 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 137.92 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 37.58 m3·mol-1 Chemaxon Polarizability 16.24 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.5674 Blood Brain Barrier + 0.5 Caco-2 permeable - 0.8533 P-glycoprotein substrate Non-substrate 0.7338 P-glycoprotein inhibitor I Non-inhibitor 0.9853 P-glycoprotein inhibitor II Non-inhibitor 0.9843 Renal organic cation transporter Non-inhibitor 0.9646 CYP450 2C9 substrate Non-substrate 0.871 CYP450 2D6 substrate Non-substrate 0.869 CYP450 3A4 substrate Non-substrate 0.8146 CYP450 1A2 substrate Non-inhibitor 0.9401 CYP450 2C9 inhibitor Non-inhibitor 0.9644 CYP450 2D6 inhibitor Non-inhibitor 0.9366 CYP450 2C19 inhibitor Non-inhibitor 0.9553 CYP450 3A4 inhibitor Non-inhibitor 0.8797 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9973 Ames test Non AMES toxic 0.922 Carcinogenicity Non-carcinogens 0.8488 Biodegradation Ready biodegradable 0.8961 Rat acute toxicity 1.2544 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9901 hERG inhibition (predictor II) Non-inhibitor 0.9889
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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insights and accelerate drug research.
insights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- 创eral Function
- Thrombospondin receptor activity
- Specific Function
- Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
- 创e Name
- F2
- Uniprot ID
- P00734
- Uniprot Name
- Prothrombin
- 分子量
- 70036.295 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- 创eral Function
- Structural molecule activity
- Specific Function
- Constitutes 1-2% of the total bone protein. It binds strongly to apatite and calcium.
- 创e Name
- BGLAP
- Uniprot ID
- P02818
- Uniprot Name
- Osteocalcin
- 分子量
- 10962.445 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
- Humans
- Pharmacological action
-
Unknown
- 创eral Function
- Serine-type endopeptidase activity
- Specific Function
- Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting.
- 创e Name
- F10
- Uniprot ID
- P00742
- Uniprot Name
- Coagulation factor X
- 分子量
- 54731.255 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