3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate
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Identification
- Generic Name
- 3-Amino-4,5-Dihydroxy-Cyclohex-1-Enecarboxylate
- DrugBank Accession Number
- DB03746
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 172.1586
Monoisotopic: 172.060982813 - Chemical Formula
- C7H10NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-dehydroquinate dehydratase Not Available Salmonella typhi - 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 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Alcohols and polyols
- Direct Parent
- 1,2-diols
- Alternative Parents
- Secondary alcohols / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
- Substituents
- 1,2-diol / Aliphatic homomonocyclic compound / Amine / Amino acid / Amino acid or derivatives / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WPZSUTUAATWRPU-KVQBGUIXSA-M
- InChI
- InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/t4-,5+,6+/m0/s1
- IUPAC Name
- (3S,4R,5R)-3-amino-4,5-dihydroxycyclohex-1-ene-1-carboxylate
- SMILES
- N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C([O-])=O
References
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 381.0 mg/mL ALOGPS logP -1.9 ALOGPS logP -4 Chemaxon logS 0.3 ALOGPS pKa (Strongest Acidic) 3.81 Chemaxon pKa (Strongest Basic) 8.92 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 106.61 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 51.45 m3·mol-1 Chemaxon Polarizability 15.91 Å3 Chemaxon Number of Rings 1 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 - 0.8491 Blood Brain Barrier - 0.9766 Caco-2 permeable - 0.7356 P-glycoprotein substrate Non-substrate 0.677 P-glycoprotein inhibitor I Non-inhibitor 0.9478 P-glycoprotein inhibitor II Non-inhibitor 0.9845 Renal organic cation transporter Non-inhibitor 0.9595 CYP450 2C9 substrate Non-substrate 0.8459 CYP450 2D6 substrate Non-substrate 0.854 CYP450 3A4 substrate Non-substrate 0.6255 CYP450 1A2 substrate Non-inhibitor 0.8868 CYP450 2C9 inhibitor Non-inhibitor 0.9294 CYP450 2D6 inhibitor Non-inhibitor 0.927 CYP450 2C19 inhibitor Non-inhibitor 0.9005 CYP450 3A4 inhibitor Non-inhibitor 0.9882 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9755 Ames test Non AMES toxic 0.825 Carcinogenicity Non-carcinogens 0.9606 Biodegradation Ready biodegradable 0.971 Rat acute toxicity 1.8488 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9796 hERG inhibition (predictor II) Non-inhibitor 0.9538
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 133.00914 predictedDeepCCS 1.0 (2019) [M+H]+ 135.40471 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.2147 predictedDeepCCS 1.0 (2019)
Targets
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1. Details3-dehydroquinate dehydratase
- Kind
- Protein
- Organism
- Salmonella typhi
- Pharmacological action
- Unknown
- General Function
- 3-dehydroquinate dehydratase activity
- Specific Function
- Involved in the third step of the chorismate pathway, which leads to the biosynthesis of aromatic amino acids. Catalyzes the cis-dehydration of 3-dehydroquinate (DHQ) and introduces the first doubl...
- Gene Name
- aroD
- Uniprot ID
- P24670
- Uniprot Name
- 3-dehydroquinate dehydratase
- Molecular Weight
- 27648.745 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52