5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
Star0
Identification
- Generic Name
- 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
- DrugBank Accession Number
- DB06961
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 457.907
Monoisotopic: 457.1404486 - Chemical Formula
- C23H24ClN3O5
- 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 UHeat shock protein HSP 90-alpha 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- Benzenediols
- Direct Parent
- Resorcinols
- Alternative Parents
- Phenylmethylamines / P-chlorophenols / 2-heteroaryl carboxamides / O-chlorophenols / Benzylamines / 1-hydroxy-2-unsubstituted benzenoids / Aralkylamines / Chlorobenzenes / Morpholines / Aryl chlorides show 12 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2-chlorophenol / 2-halophenol / 2-heteroaryl carboxamide / 4-chlorophenol / 4-halophenol / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound show 32 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- APGOABVITLQCKW-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)
- IUPAC Name
- 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-{4-[(morpholin-4-yl)methyl]phenyl}-1,2-oxazole-3-carboxamide
- SMILES
- CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=C(O)C=C(O)C(Cl)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10456828
- PubChem Substance
- 99443432
- ChemSpider
- 22376200
- BindingDB
- 20903
- ChEMBL
- CHEMBL398346
- ZINC
- ZINC000014974863
- PDBe Ligand
- 2EQ
- PDB Entries
- 2vcj / 5nyi
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 0.113 mg/mL ALOGPS logP 3.36 ALOGPS logP 2.54 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 7.41 Chemaxon pKa (Strongest Basic) 6.81 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 108.06 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 122.39 m3·mol-1 Chemaxon Polarizability 47.19 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier - 0.799 Caco-2 permeable - 0.6061 P-glycoprotein substrate Substrate 0.7112 P-glycoprotein inhibitor I Non-inhibitor 0.7145 P-glycoprotein inhibitor II Non-inhibitor 0.661 Renal organic cation transporter Non-inhibitor 0.7206 CYP450 2C9 substrate Non-substrate 0.8374 CYP450 2D6 substrate Non-substrate 0.8077 CYP450 3A4 substrate Substrate 0.5771 CYP450 1A2 substrate Non-inhibitor 0.7178 CYP450 2C9 inhibitor Inhibitor 0.5475 CYP450 2D6 inhibitor Non-inhibitor 0.7025 CYP450 2C19 inhibitor Non-inhibitor 0.6116 CYP450 3A4 inhibitor Non-inhibitor 0.6253 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6998 Ames test Non AMES toxic 0.5424 Carcinogenicity Non-carcinogens 0.6605 Biodegradation Not ready biodegradable 0.9933 Rat acute toxicity 2.7825 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6309 hERG inhibition (predictor II) Inhibitor 0.7562
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0bt9-0000900000-470ba7ce2fa8885852cd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4r-0003900000-bea931d5da6000908ff3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-08g0-1004900000-94e2fe0be9268469b28c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-4009600000-648b4c1fe10a534b78d0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0900-0016900000-0b8a3fbef1d00b3fbe3a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03du-8009600000-28539c2ab19b04eba770 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]- 205.33612 predictedDeepCCS 1.0 (2019) [M+H]+ 207.69414 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.8999 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsHeat shock protein HSP 90-alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tpr domain binding
- Specific Function
- Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Under...
- Gene Name
- HSP90AA1
- Uniprot ID
- P07900
- Uniprot Name
- Heat shock protein HSP 90-alpha
- Molecular Weight
- 84659.015 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 21:18 / Updated at June 12, 2020 16:52