DAS869
Star0
Identification
- Generic Name
- DAS869
- DrugBank Accession Number
- DB02850
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 442.528
Monoisotopic: 442.156242642 - Chemical Formula
- C23H26N2O5S
- Synonyms
- Not Available
- External IDs
- DAS869
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 U4-hydroxyphenylpyruvate dioxygenase 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 benzoylpyrazoles. These are aromatic compounds containing a benzoyl group substituted with a pyrazole ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoyl derivatives
- Direct Parent
- Benzoylpyrazoles
- Alternative Parents
- Aryl-phenylketones / Biphenyls and derivatives / Benzenesulfonyl compounds / Anisoles / Phenoxy compounds / Methoxybenzenes / Alkyl aryl ethers / Toluenes / Vinylogous amides / Vinylogous acids show 8 more
- Substituents
- Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Aryl ketone / Aryl-phenylketone / Azacycle / Azole / Benzenesulfonyl group / Benzoylpyrazole / Biphenyl show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- benzoylpyrazole (CHEBI:40290)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AVFXBZIGDFPGBY-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3
- IUPAC Name
- 1-tert-butyl-4-{6-methanesulfonyl-4'-methoxy-2-methyl-[1,1'-biphenyl]-3-carbonyl}-1H-pyrazol-5-ol
- SMILES
- COC1=CC=C(C=C1)C1=C(C)C(=CC=C1S(C)(=O)=O)C(=O)C1=C(O)N(N=C1)C(C)(C)C
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 0.007 mg/mL ALOGPS logP 3.62 ALOGPS logP 4.19 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 3.93 Chemaxon pKa (Strongest Basic) 1.42 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 98.49 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 131.22 m3·mol-1 Chemaxon Polarizability 47.25 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9703 Blood Brain Barrier - 0.5331 Caco-2 permeable - 0.564 P-glycoprotein substrate Non-substrate 0.7644 P-glycoprotein inhibitor I Non-inhibitor 0.8118 P-glycoprotein inhibitor II Non-inhibitor 0.7723 Renal organic cation transporter Non-inhibitor 0.8812 CYP450 2C9 substrate Substrate 0.5707 CYP450 2D6 substrate Non-substrate 0.8059 CYP450 3A4 substrate Substrate 0.5264 CYP450 1A2 substrate Non-inhibitor 0.6853 CYP450 2C9 inhibitor Inhibitor 0.5831 CYP450 2D6 inhibitor Non-inhibitor 0.8856 CYP450 2C19 inhibitor Non-inhibitor 0.5058 CYP450 3A4 inhibitor Non-inhibitor 0.5715 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5123 Ames test Non AMES toxic 0.6628 Carcinogenicity Carcinogens 0.5576 Biodegradation Not ready biodegradable 0.9231 Rat acute toxicity 2.4393 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.999 hERG inhibition (predictor II) Non-inhibitor 0.701
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0003900000-a539c196d24a7a2218af Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-4000900000-12a001af8d317aac941e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1009000000-867aed57c16b2beb5282 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9104600000-1c0e8798a15ca1353e53 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-6019000000-e1fc4ead4e700bc15520 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-9014000000-14a61c1a55d7d1ddf1bb 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]- 201.31766 predictedDeepCCS 1.0 (2019) [M+H]+ 203.71324 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.62575 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. Details4-hydroxyphenylpyruvate dioxygenase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Key enzyme in the degradation of tyrosine.
- Gene Name
- HPD
- Uniprot ID
- P32754
- Uniprot Name
- 4-hydroxyphenylpyruvate dioxygenase
- Molecular Weight
- 44934.12 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52