3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid
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Identification
- Generic Name
- 3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid
- DrugBank Accession Number
- DB07294
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid (DB07294)
- Weight
- Average: 399.4552
Monoisotopic: 399.18458653 - Chemical Formula
- C23H26FNO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism URetinoic acid receptor gamma 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
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AANFHDFOMFRLLR-IBGZPJMESA-N
- InChI
- InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1
- IUPAC Name
- 3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetamido]benzoic acid
- SMILES
- CC1(C)CCC(C)(C)C2=C1C=CC(=C2)[C@H](O)C(=O)NC1=C(F)C=C(C=C1)C(O)=O
References
Clinical Trials
- Clinical Trials
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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 0.00116 mg/mL ALOGPS logP 4.55 ALOGPS logP 4.76 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 3.87 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.63 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 109.98 m3·mol-1 Chemaxon Polarizability 41.92 Å3 Chemaxon Number of Rings 3 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 + 0.8827 Blood Brain Barrier + 0.8198 Caco-2 permeable - 0.5564 P-glycoprotein substrate Substrate 0.5738 P-glycoprotein inhibitor I Non-inhibitor 0.6914 P-glycoprotein inhibitor II Non-inhibitor 0.7239 Renal organic cation transporter Non-inhibitor 0.9661 CYP450 2C9 substrate Non-substrate 0.7784 CYP450 2D6 substrate Non-substrate 0.8425 CYP450 3A4 substrate Substrate 0.6637 CYP450 1A2 substrate Non-inhibitor 0.5861 CYP450 2C9 inhibitor Non-inhibitor 0.6488 CYP450 2D6 inhibitor Non-inhibitor 0.8932 CYP450 2C19 inhibitor Non-inhibitor 0.6047 CYP450 3A4 inhibitor Non-inhibitor 0.9184 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6563 Ames test Non AMES toxic 0.8222 Carcinogenicity Non-carcinogens 0.7808 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2939 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9984 hERG inhibition (predictor II) Non-inhibitor 0.8129
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0049100000-ccf3148eab1103aed197 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000t-0519000000-581c5773891cbb56ba05 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0kai-0149200000-a55d1775b1be68f0bf97 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0927000000-74ac8d8093ab710f4103 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0lk9-7976000000-71efc4d0bb95068683e5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1928000000-02f49485e67c1eb7a3b6 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]- 192.36414 predictedDeepCCS 1.0 (2019) [M+H]+ 194.75972 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.67224 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor for retinoic acid. Retinoic acid receptors bind as heterodimers to their target response elements in response to their ligands, all-trans or 9-cis retinoic acid, and regulate gene expression in various biological processes. The RAR/RXR heterodimers bind to the retinoic acid response elements (RARE) composed of tandem 5'-AGGTCA-3' sites known as DR1-DR5. In the absence of ligand, acts mainly as an activator of gene expression due to weak binding to corepressors. Required for limb bud development. In concert with RARA or RARB, required for skeletal growth, matrix homeostasis and growth plate function (By similarity)
- Specific Function
- chromatin binding
- Gene Name
- RARG
- Uniprot ID
- P13631
- Uniprot Name
- Retinoic acid receptor gamma
- Molecular Weight
- 50341.405 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 21:20 / Updated at June 12, 2020 16:52