NAV

2-Bromo-6-chloro-purine

Identification

Generic Name
2-Bromo-6-chloro-purine
DrugBank Accession Number
DB01706
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 233.453
Monoisotopic: 231.915136438
Chemical Formula
C5H2BrClN4
Synonyms
  • 2-Bromo-6-chloro-7H-purine
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
Purines and purine derivatives
Alternative Parents
2-halopyrimidines / Aryl chlorides / Aryl bromides / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organonitrogen compounds / Organochlorides / Organobromides / Hydrocarbon derivatives
Substituents
2-halopyrimidine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl chloride / Aryl halide / Azacycle / Azole / Halopyrimidine / Heteroaromatic compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
500797-85-3
InChI Key
VLGHYTLGJNPTEN-UHFFFAOYSA-N
InChI
InChI=1S/C5H2BrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H,8,9,10,11)
IUPAC Name
2-bromo-6-chloro-7H-purine
SMILES
[H]N1C=NC2=C1C(Cl)=NC(Br)=N2

References

General References
Not Available
PubChem Compound
5287744
PubChem Substance
46509186
ChemSpider
4450048
PDBe Ligand
BCP
PDB Entries
1m66 / 1n1g

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 Solubility1.6 mg/mLALOGPS
logP1.58ALOGPS
logP1.54Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)8.25Chemaxon
pKa (Strongest Basic)1.87Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.46 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity47.17 m3·mol-1Chemaxon
Polarizability16.72 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9665
Caco-2 permeable-0.5557
P-glycoprotein substrateNon-substrate0.7537
P-glycoprotein inhibitor INon-inhibitor0.9499
P-glycoprotein inhibitor IINon-inhibitor0.9171
Renal organic cation transporterNon-inhibitor0.7748
CYP450 2C9 substrateNon-substrate0.8855
CYP450 2D6 substrateNon-substrate0.8624
CYP450 3A4 substrateNon-substrate0.7231
CYP450 1A2 substrateInhibitor0.8074
CYP450 2C9 inhibitorNon-inhibitor0.5205
CYP450 2D6 inhibitorNon-inhibitor0.9829
CYP450 2C19 inhibitorNon-inhibitor0.8422
CYP450 3A4 inhibitorNon-inhibitor0.7274
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7817
Ames testNon AMES toxic0.5449
CarcinogenicityNon-carcinogens0.9553
BiodegradationNot ready biodegradable0.9842
Rat acute toxicity3.4379 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8653
hERG inhibition (predictor II)Non-inhibitor0.9476
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-MSsplash10-001i-1290000000-e98b28c710f4fbf4b31b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-409d8b635c496eadb669
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-6bab65d16d424964b643
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-409d8b635c496eadb669
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-6bab65d16d424964b643
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-409d8b635c496eadb669
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-6bab65d16d424964b643
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]-127.86748
predicted
DeepCCS 1.0 (2019)
[M+H]+131.69481
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.65018
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51