Identification

Generic Name
Trazeolide
DrugBank Accession Number
DB08647
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 316.4345
Monoisotopic: 316.203844762
Chemical Formula
C20H28O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg kappa chain C regionNot 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 butyrophenones. These are compounds containing 1-phenylbutan-1-one moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Butyrophenones
Direct Parent
Butyrophenones
Alternative Parents
Indanes / Gamma-keto acids and derivatives / Aryl alkyl ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic homopolycyclic compound / Aryl alkyl ketone / Aryl ketone / Butyrophenone / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Gamma-keto acid / Hydrocarbon derivative / Indane
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
indanes, 4-oxo monocarboxylic acid (CHEBI:46099)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YUTXECPABXNXPU-DJJJIMSYSA-N
InChI
InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1
IUPAC Name
4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid
SMILES
[H][C@]1(C)[C@]([H])(C(C)C)C2=C(C=C(C)C(=C2)C(=O)CCC(O)=O)C1(C)C

References

General References
Not Available
PubChem Compound
444705
PubChem Substance
99445118
ChemSpider
392562
ChEBI
46099
ZINC
ZINC000006522174
PDBe Ligand
TRZ
PDB Entries
1c12

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 Solubility0.000898 mg/mLALOGPS
logP4.56ALOGPS
logP4.77Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)3.93Chemaxon
pKa (Strongest Basic)-7.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity92.55 m3·mol-1Chemaxon
Polarizability36.76 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9922
Blood Brain Barrier+0.96
Caco-2 permeable+0.6493
P-glycoprotein substrateNon-substrate0.5485
P-glycoprotein inhibitor INon-inhibitor0.6959
P-glycoprotein inhibitor IINon-inhibitor0.7504
Renal organic cation transporterNon-inhibitor0.9292
CYP450 2C9 substrateNon-substrate0.8112
CYP450 2D6 substrateNon-substrate0.8925
CYP450 3A4 substrateSubstrate0.5796
CYP450 1A2 substrateNon-inhibitor0.7753
CYP450 2C9 inhibitorNon-inhibitor0.8767
CYP450 2D6 inhibitorNon-inhibitor0.9443
CYP450 2C19 inhibitorNon-inhibitor0.926
CYP450 3A4 inhibitorNon-inhibitor0.9212
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.936
Ames testNon AMES toxic0.8556
CarcinogenicityNon-carcinogens0.8388
BiodegradationNot ready biodegradable0.8574
Rat acute toxicity2.3242 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9749
hERG inhibition (predictor II)Non-inhibitor0.8853
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGKC
Uniprot ID
P01834
Uniprot Name
Ig kappa chain C region
Molecular Weight
11608.765 Da
References
  1. 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 21:33 / Updated at April 07, 2021 09:52