3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
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
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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
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
- Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific 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 expressi...
- 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