NAV

DAS869

Identification

Generic Name
DAS869
DrugBank Accession Number
DB02850
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 442.528
Monoisotopic: 442.156242642
Chemical Formula
C23H26N2O5S
Synonyms
Not Available
External IDs
  • DAS869
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U4-hydroxyphenylpyruvate dioxygenaseNot AvailableHumans
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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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

General References
Not Available
PubChem Compound
5326813
PubChem Substance
46508138
ChemSpider
13578325
ChEBI
40290
ChEMBL
CHEMBL1230604
PDBe Ligand
869
PDB Entries
1sqi / 1tfz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.007 mg/mLALOGPS
logP3.62ALOGPS
logP4.19Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.93Chemaxon
pKa (Strongest Basic)1.42Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area98.49 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity131.22 m3·mol-1Chemaxon
Polarizability47.25 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9703
Blood Brain Barrier-0.5331
Caco-2 permeable-0.564
P-glycoprotein substrateNon-substrate0.7644
P-glycoprotein inhibitor INon-inhibitor0.8118
P-glycoprotein inhibitor IINon-inhibitor0.7723
Renal organic cation transporterNon-inhibitor0.8812
CYP450 2C9 substrateSubstrate0.5707
CYP450 2D6 substrateNon-substrate0.8059
CYP450 3A4 substrateSubstrate0.5264
CYP450 1A2 substrateNon-inhibitor0.6853
CYP450 2C9 inhibitorInhibitor0.5831
CYP450 2D6 inhibitorNon-inhibitor0.8856
CYP450 2C19 inhibitorNon-inhibitor0.5058
CYP450 3A4 inhibitorNon-inhibitor0.5715
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5123
Ames testNon AMES toxic0.6628
CarcinogenicityCarcinogens 0.5576
BiodegradationNot ready biodegradable0.9231
Rat acute toxicity2.4393 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.999
hERG inhibition (predictor II)Non-inhibitor0.701
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0003900000-a539c196d24a7a2218af
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-4000900000-12a001af8d317aac941e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1009000000-867aed57c16b2beb5282
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9104600000-1c0e8798a15ca1353e53
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-6019000000-e1fc4ead4e700bc15520
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9014000000-14a61c1a55d7d1ddf1bb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-201.31766
predicted
DeepCCS 1.0 (2019)
[M+H]+203.71324
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.62575
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 4-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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