4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL
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Identification
- Generic Name
- 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL
- DrugBank Accession Number
- DB08045
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 359.807
Monoisotopic: 359.103669164 - Chemical Formula
- C18H18ClN3O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeat shock protein HSP 90-beta 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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Resorcinols / Phenoxy compounds / Phenol ethers / P-chlorophenols / O-chlorophenols / Chlorobenzenes / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Heteroaromatic compounds show 5 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2-chlorophenol / 2-halophenol / 4-chlorophenol / 4-halophenol / Alkyl aryl ether / Amine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide show 22 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
- XDDGJOIYZAMLBW-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)
- IUPAC Name
- 4-{4-[4-(3-aminopropoxy)phenyl]-1H-pyrazol-5-yl}-6-chlorobenzene-1,3-diol
- SMILES
- NCCCOC1=CC=C(C=C1)C1=C(NN=C1)C1=CC(Cl)=C(O)C=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5327092
- PubChem Substance
- 99444516
- ChemSpider
- 20136265
- ZINC
- ZINC000016051828
- PDBe Ligand
- KJ2
- PDB Entries
- 2bre
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 0.0453 mg/mL ALOGPS logP 2.8 ALOGPS logP 1.49 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 7.86 Chemaxon pKa (Strongest Basic) 10.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 104.39 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 97.94 m3·mol-1 Chemaxon Polarizability 36.56 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.7799 Caco-2 permeable - 0.5685 P-glycoprotein substrate Non-substrate 0.6073 P-glycoprotein inhibitor I Non-inhibitor 0.8109 P-glycoprotein inhibitor II Non-inhibitor 0.7599 Renal organic cation transporter Non-inhibitor 0.5504 CYP450 2C9 substrate Non-substrate 0.8805 CYP450 2D6 substrate Non-substrate 0.7551 CYP450 3A4 substrate Non-substrate 0.5999 CYP450 1A2 substrate Inhibitor 0.6843 CYP450 2C9 inhibitor Non-inhibitor 0.5231 CYP450 2D6 inhibitor Non-inhibitor 0.5672 CYP450 2C19 inhibitor Inhibitor 0.6353 CYP450 3A4 inhibitor Inhibitor 0.7549 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8274 Ames test Non AMES toxic 0.5862 Carcinogenicity Non-carcinogens 0.73 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3673 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.807 hERG inhibition (predictor II) Inhibitor 0.5533
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03dl-0009000000-a1e6f9f60a55f786038b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-cfcbb40c98c75d1faa5e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-bf008edf4f113ad22232 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0zfr-1019000000-e7ca2be495a288ae6606 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-1539000000-e3cc294ed8f348ab08c6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-6391000000-06cfb6332ccebee5ea8b 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]- 183.54375 predictedDeepCCS 1.0 (2019) [M+H]+ 185.90175 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.30592 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHeat shock protein HSP 90-beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Utp 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
- HSP90AB1
- Uniprot ID
- P08238
- Uniprot Name
- Heat shock protein HSP 90-beta
- Molecular Weight
- 83263.475 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 21:28 / Updated at June 12, 2020 16:52