6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE

Identification

Name
6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE
Accession Number
DB08312
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: 251.285
Monoisotopic: 251.138224813
Chemical Formula
C11H17N5O2
InChI Key
DGWXOLHKVGDQLN-UHFFFAOYSA-N
InChI
InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
IUPAC Name
6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine
SMILES
NC1=NC(N)=C(N=O)C(OCC2CCCCC2)=N1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
398148
PubChem Substance
99444783
ChemSpider
352956
BindingDB
5566
ChEMBL
CHEMBL303958
HET
NW1
PDB Entries
1e1x

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 Solubility0.471 mg/mLALOGPS
logP2.15ALOGPS
logP2.94ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)15.25ChemAxon
pKa (Strongest Basic)5.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area116.48 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity70.48 m3·mol-1ChemAxon
Polarizability26.12 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9493
Caco-2 permeable-0.5731
P-glycoprotein substrateNon-substrate0.6639
P-glycoprotein inhibitor INon-inhibitor0.7142
P-glycoprotein inhibitor IINon-inhibitor0.8881
Renal organic cation transporterNon-inhibitor0.7313
CYP450 2C9 substrateNon-substrate0.9147
CYP450 2D6 substrateNon-substrate0.8208
CYP450 3A4 substrateNon-substrate0.6132
CYP450 1A2 substrateInhibitor0.5221
CYP450 2C9 inhibitorNon-inhibitor0.7995
CYP450 2D6 inhibitorNon-inhibitor0.8378
CYP450 2C19 inhibitorNon-inhibitor0.6432
CYP450 3A4 inhibitorInhibitor0.5245
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7759
Ames testAMES toxic0.6304
CarcinogenicityNon-carcinogens0.8603
BiodegradationNot ready biodegradable0.989
Rat acute toxicity2.4747 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6632
hERG inhibition (predictor II)Non-inhibitor0.7343
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-MSNot Available
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
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSNot Available
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0bt9-4900000000-5d318515e6595ff99620

Taxonomy

Description
This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Aminopyrimidines and derivatives
Alternative Parents
Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / C-nitroso compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Aminopyrimidine / Imidolactam / Heteroaromatic compound / Organic nitroso compound / C-nitroso compound / Ether / Propargyl-type 1,3-dipolar organic compound / Organic 1,3-dipolar compound / Azacycle
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Human
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. 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 September 15, 2010 15:30 / Updated on December 01, 2017 16:03