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

Identification

Generic Name
6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE
DrugBank Accession Number
DB08312
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 251.285
Monoisotopic: 251.138224813
Chemical Formula
C11H17N5O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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 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 / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / C-nitroso compound / Ether / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
398148
PubChem Substance
99444783
ChemSpider
352956
BindingDB
5566
ChEMBL
CHEMBL303958
ZINC
ZINC000003814479
PDBe Ligand
NW1
PDB Entries
1e1x

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 Solubility0.471 mg/mLALOGPS
logP2.15ALOGPS
logP2.94Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)15.25Chemaxon
pKa (Strongest Basic)6.11Chemaxon
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-MSsplash10-0a5c-9550000000-a3d6825f3bd3a27a6545
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-0bt9-4900000000-5d318515e6595ff99620
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0bt9-4900000000-5d318515e6595ff99620
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1090000000-d425e0c35de47547a5e0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-e55bcec1eb64002f107f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f79-3920000000-eaf96a50d9b8c0ab163f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0490000000-4505674bdcb8ff553898
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-9010000000-cfe93556fc6d0d79cf54
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02al-9500000000-b8fa234d7b94e6e31ca9
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]-169.7542449
predicted
DarkChem Lite v0.1.0
[M-H]-159.07433
predicted
DeepCCS 1.0 (2019)
[M+H]+168.4920449
predicted
DarkChem Lite v0.1.0
[M+H]+161.43233
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.2848449
predicted
DarkChem Lite v0.1.0
[M+Na]+167.52547
predicted
DeepCCS 1.0 (2019)

Targets

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Details
1. 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. 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 September 15, 2010 21:30 / Updated at June 12, 2020 16:52