NAV

CCT-018159

Identification

Generic Name
CCT-018159
DrugBank Accession Number
DB07594
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 352.3838
Monoisotopic: 352.142307138
Chemical Formula
C20H20N2O4
Synonyms
Not Available
External IDs
  • CCT 018159
  • CCT-018159
  • CCT018159

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHeat shock protein HSP 90-betaNot AvailableHumans
UHeat shock protein HSP 90-alphaNot 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
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
Benzo-1,4-dioxanes / Resorcinols / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Para dioxins / Benzene and substituted derivatives / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds
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Substituents
1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzo-1,4-dioxane / Benzodioxane / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
pyrazoles, resorcinols, ring assembly, benzodioxine (CHEBI:41656)
Affected organisms
Not Available

Chemical Identifiers

UNII
55H1ZOI1NL
CAS number
171009-07-7
InChI Key
OWPMENVYXDJDOW-UHFFFAOYSA-N
InChI
InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
IUPAC Name
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol
SMILES
CCC1=C(O)C=C(O)C(=C1)C1=C(C(C)=NN1)C1=CC2=C(OCCO2)C=C1

References

General References
Not Available
PubChem Compound
5327091
PubChem Substance
99444065
ChemSpider
10392116
BindingDB
15362
ChEBI
41656
ChEMBL
CHEMBL399530
ZINC
ZINC000008536348
PDBe Ligand
CT5
PDB Entries
2brc / 2bt0

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 Solubility0.104 mg/mLALOGPS
logP3.61ALOGPS
logP3.49Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.21Chemaxon
pKa (Strongest Basic)3.07Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area87.6 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity99.05 m3·mol-1Chemaxon
Polarizability37.26 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9964
Blood Brain Barrier+0.6516
Caco-2 permeable-0.6324
P-glycoprotein substrateNon-substrate0.5299
P-glycoprotein inhibitor INon-inhibitor0.8841
P-glycoprotein inhibitor IINon-inhibitor0.9652
Renal organic cation transporterNon-inhibitor0.8364
CYP450 2C9 substrateNon-substrate0.8757
CYP450 2D6 substrateNon-substrate0.7756
CYP450 3A4 substrateNon-substrate0.5103
CYP450 1A2 substrateInhibitor0.7708
CYP450 2C9 inhibitorInhibitor0.572
CYP450 2D6 inhibitorNon-inhibitor0.8608
CYP450 2C19 inhibitorInhibitor0.5642
CYP450 3A4 inhibitorNon-inhibitor0.6608
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7427
Ames testAMES toxic0.5145
CarcinogenicityNon-carcinogens0.8781
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3374 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8997
hERG inhibition (predictor II)Non-inhibitor0.7112
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/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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Details1. Heat 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
  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]
Details2. Heat 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
  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 21:23 / Updated at June 12, 2020 16:52