8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine

Identification

Generic Name
8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine
DrugBank Accession Number
DB02550
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 433.864
Monoisotopic: 433.131695475
Chemical Formula
C20H21ClFN5O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
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
Medicalerrors
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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 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
6-aminopurines
Alternative Parents
Phenoxy compounds / Anisoles / Methoxybenzenes / 2-halopyrimidines / Alkyl aryl ethers / Aminopyrimidines and derivatives / Chlorobenzenes / Aryl chlorides / Aryl fluorides / N-substituted imidazoles
show 9 more
Substituents
2-halopyrimidine / 6-aminopurine / Acetylide / Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KCIOVTSUEXGUFJ-UHFFFAOYSA-N
InChI
InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
IUPAC Name
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine
SMILES
COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=C(F)N=C3N2CCCC#C)=C1

References

General References
Not Available
PubChem Compound
448972
PubChem Substance
46505988
ChemSpider
395620
BindingDB
15381
ChEBI
47628
ChEMBL
CHEMBL112953
ZINC
ZINC000001552694
PDBe Ligand
PU1
PDB Entries
1uyf / 6el5

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 Solubility0.02 mg/mLALOGPS
logP3.86ALOGPS
logP3.36ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)17.67ChemAxon
pKa (Strongest Basic)0.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area97.31 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity112.65 m3·mol-1ChemAxon
Polarizability43.11 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9737
Caco-2 permeable+0.5398
P-glycoprotein substrateSubstrate0.6144
P-glycoprotein inhibitor INon-inhibitor0.6678
P-glycoprotein inhibitor IIInhibitor0.6176
Renal organic cation transporterNon-inhibitor0.5419
CYP450 2C9 substrateNon-substrate0.8831
CYP450 2D6 substrateNon-substrate0.7216
CYP450 3A4 substrateSubstrate0.6691
CYP450 1A2 substrateInhibitor0.5671
CYP450 2C9 inhibitorInhibitor0.5432
CYP450 2D6 inhibitorNon-inhibitor0.5189
CYP450 2C19 inhibitorInhibitor0.6555
CYP450 3A4 inhibitorInhibitor0.8008
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.864
Ames testNon AMES toxic0.5226
CarcinogenicityNon-carcinogens0.8847
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4746 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5252
hERG inhibition (predictor II)Inhibitor0.5489
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

Drugtargets
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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 on June 13, 2005 13:24 / Updated on August 01, 2020 13:43