alpha-Methyl-2-hydroxy-4-diethylaminocinnamic acid
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Identification
- Generic Name
- alpha-Methyl-2-hydroxy-4-diethylaminocinnamic acid
- DrugBank Accession Number
- DB07668
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 249.3056
Monoisotopic: 249.136493479 - Chemical Formula
- C14H19NO3
- Synonyms
- 3-(4-diethylamino-2-hydroxy-phenyl)-2-methyl-propionic acid
- alpha-MHDAC
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChymotrypsinogen B 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. 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- Sub Class
- Hydroxycinnamic acids and derivatives
- Direct Parent
- Hydroxycinnamic acids
- Alternative Parents
- Coumaric acids / Cinnamic acids / m-Aminophenols / Dialkylarylamines / Aniline and substituted anilines / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids show 4 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Amine / Amino acid / Amino acid or derivatives / Aminophenol / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group show 20 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- GLA35OJ8JH
- CAS number
- 125769-41-7
- InChI Key
- JAEWDFYDSACHDN-CSKARUKUSA-N
- InChI
- InChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+
- IUPAC Name
- (2E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid
- SMILES
- CCN(CC)C1=CC(O)=C(\C=C(/C)C(O)=O)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 4gch
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 0.752 mg/mL ALOGPS logP 2.79 ALOGPS logP 1.9 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 3.66 Chemaxon pKa (Strongest Basic) 4.82 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 60.77 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 73.32 m3·mol-1 Chemaxon Polarizability 27.91 Å3 Chemaxon Number of Rings 1 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 + 0.9788 Blood Brain Barrier - 0.8548 Caco-2 permeable + 0.6351 P-glycoprotein substrate Substrate 0.5815 P-glycoprotein inhibitor I Non-inhibitor 0.8036 P-glycoprotein inhibitor II Non-inhibitor 0.9357 Renal organic cation transporter Non-inhibitor 0.8212 CYP450 2C9 substrate Non-substrate 0.7951 CYP450 2D6 substrate Non-substrate 0.7152 CYP450 3A4 substrate Non-substrate 0.5329 CYP450 1A2 substrate Inhibitor 0.6176 CYP450 2C9 inhibitor Non-inhibitor 0.7969 CYP450 2D6 inhibitor Non-inhibitor 0.6815 CYP450 2C19 inhibitor Non-inhibitor 0.6321 CYP450 3A4 inhibitor Non-inhibitor 0.8458 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.671 Ames test Non AMES toxic 0.5204 Carcinogenicity Non-carcinogens 0.6182 Biodegradation Not ready biodegradable 0.9413 Rat acute toxicity 2.1912 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7952 hERG inhibition (predictor II) Non-inhibitor 0.8048
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ugi-1490000000-b6b14dc6c697fae8172d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-3a74aba520bdc8b1b537 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00b9-0900000000-aafad178f0c38568385c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-0790000000-c25614255a132da73991 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-0910000000-be2dfbc65ef0d6ab6f42 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053s-3910000000-ef7ad9b688edf68b81ec Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-0900000000-e474eea176e8c75f234a 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]- 164.88387 predictedDeepCCS 1.0 (2019) [M+H]+ 167.2419 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.33502 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChymotrypsinogen B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- CTRB1
- Uniprot ID
- P17538
- Uniprot Name
- Chymotrypsinogen B
- Molecular Weight
- 27869.74 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 September 15, 2010 21:24 / Updated at August 28, 2020 01:48