8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine

Identification

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Name
8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine
Accession Number
DB03137  (EXPT02704)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 369.3928
Monoisotopic: 369.160103114
Chemical Formula
C19H20FN5O2
InChI Key
RMOYVWKKOKERSW-UHFFFAOYSA-N
InChI
InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
IUPAC Name
8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine
SMILES
COC1=CC(CC2=NC3=C(N)N=C(F)N=C3N2CCCC#C)=C(OC)C=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
5289232
PubChem Substance
46505734
ChemSpider
4451235
BindingDB
15384
ChEMBL
CHEMBL326082
ZINC
ZINC000003833894
HET
PUZ
PDB Entries
1uyi

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0274 mg/mLALOGPS
logP3.15ALOGPS
logP2.92ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)17.67ChemAxon
pKa (Strongest Basic)0.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area88.08 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity101.38 m3·mol-1ChemAxon
Polarizability38.33 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9957
Blood Brain Barrier+0.9674
Caco-2 permeable+0.5231
P-glycoprotein substrateSubstrate0.5976
P-glycoprotein inhibitor INon-inhibitor0.5182
P-glycoprotein inhibitor IIInhibitor0.9024
Renal organic cation transporterInhibitor0.6041
CYP450 2C9 substrateNon-substrate0.901
CYP450 2D6 substrateNon-substrate0.5857
CYP450 3A4 substrateSubstrate0.6744
CYP450 1A2 substrateInhibitor0.7143
CYP450 2C9 inhibitorNon-inhibitor0.5089
CYP450 2D6 inhibitorInhibitor0.7285
CYP450 2C19 inhibitorInhibitor0.7271
CYP450 3A4 inhibitorInhibitor0.9329
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9098
Ames testAMES toxic0.51
CarcinogenicityNon-carcinogens0.9263
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6191 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6665
hERG inhibition (predictor II)Inhibitor0.7645
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

Taxonomy

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
Dimethoxybenzenes / Phenoxy compounds / Anisoles / 2-halopyrimidines / Alkyl aryl ethers / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Aryl fluorides / Heteroaromatic compounds
show 6 more
Substituents
6-aminopurine / Dimethoxybenzene / P-dimethoxybenzene / Phenoxy compound / Anisole / Phenol ether / Methoxybenzene / Alkyl aryl ether / Aminopyrimidine / 2-halopyrimidine
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on February 06, 2020 11:40