NAV

1-Amino-6-Cyclohex-3-Enylmethyloxypurine

Identification

Generic Name
1-Amino-6-Cyclohex-3-Enylmethyloxypurine
DrugBank Accession Number
DB02603
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 246.3082
Monoisotopic: 246.148061218
Chemical Formula
C13H18N4O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not 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 imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyridines
Sub Class
Imidazo-[4,5-c]pyridines
Direct Parent
Imidazo-[4,5-c]pyridines
Alternative Parents
Aminopyridines and derivatives / Alkyl aryl ethers / Imidolactams / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Amine / Aminopyridine / Aromatic heteropolycyclic compound / Azacycle / Azole / Ether / Heteroaromatic compound / Hydrocarbon derivative / Imidazo-[4,5-c]pyridine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VPUIDVRYMVIXGO-UHFFFAOYSA-N
InChI
InChI=1S/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)
IUPAC Name
4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine
SMILES
NC1=NC(OCC2CCCCC2)=C2N=CNC2=C1

References

General References
Not Available
PubChem Compound
445967
PubChem Substance
46508985
ChemSpider
393445
ZINC
ZINC000020149007
PDBe Ligand
207
PDB Entries
1h0w

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 Solubility0.288 mg/mLALOGPS
logP2.55ALOGPS
logP2.36Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.23Chemaxon
pKa (Strongest Basic)5.45Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area76.82 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity70.35 m3·mol-1Chemaxon
Polarizability27.3 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9761
Blood Brain Barrier+0.9699
Caco-2 permeable-0.6911
P-glycoprotein substrateNon-substrate0.6106
P-glycoprotein inhibitor INon-inhibitor0.7922
P-glycoprotein inhibitor IINon-inhibitor0.5804
Renal organic cation transporterNon-inhibitor0.6821
CYP450 2C9 substrateNon-substrate0.8477
CYP450 2D6 substrateNon-substrate0.7739
CYP450 3A4 substrateNon-substrate0.5941
CYP450 1A2 substrateInhibitor0.8063
CYP450 2C9 inhibitorNon-inhibitor0.5997
CYP450 2D6 inhibitorInhibitor0.5642
CYP450 2C19 inhibitorInhibitor0.7986
CYP450 3A4 inhibitorInhibitor0.7738
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7581
Ames testAMES toxic0.5729
CarcinogenicityNon-carcinogens0.9517
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3048 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8702
hERG inhibition (predictor II)Non-inhibitor0.5356
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-9440000000-95ba37d88b58dc8b97ca
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9080000000-a95a7d81a711d1a8e544
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-4f7bbedf0d057734506c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0190000000-6361314046b9db70515c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-9210000000-5c8a13be03c082ce9da2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-0930000000-d18da78477160919c31c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-7910000000-1acb5e43dd1cf6b1ea42
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]-167.4340523
predicted
DarkChem Lite v0.1.0
[M-H]-155.80104
predicted
DeepCCS 1.0 (2019)
[M+H]+166.2483523
predicted
DarkChem Lite v0.1.0
[M+H]+158.15904
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.4045523
predicted
DarkChem Lite v0.1.0
[M+Na]+164.25218
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at August 01, 2020 13:44