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Identification
NameOlomoucine
Accession NumberDB02116  (EXPT02433)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number101622-51-9
WeightAverage: 298.343
Monoisotopic: 298.154209228
Chemical FormulaC15H18N6O
InChI KeyInChIKey=GTVPOLSIJWJJNY-UHFFFAOYSA-N
InChI
InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
IUPAC Name
2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol
SMILES
CN1C=NC2=C1N=C(NCCO)N=C2NCC1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassImidazopyrimidines
SubclassPurines and Purine Derivatives
Direct parentPurines and Purine Derivatives
Alternative parentsAminopyrimidines and Derivatives; N-substituted Imidazoles; Benzene and Substituted Derivatives; 1,2-Aminoalcohols; Polyamines; Primary Alcohols; Secondary Amines
Substituentsaminopyrimidine; benzene; pyrimidine; n-substituted imidazole; azole; imidazole; 1,2-aminoalcohol; polyamine; primary alcohol; secondary amine; amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the 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.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9662
Blood Brain Barrier + 0.6147
Caco-2 permeable - 0.584
P-glycoprotein substrate Substrate 0.7297
P-glycoprotein inhibitor I Non-inhibitor 0.7871
P-glycoprotein inhibitor II Non-inhibitor 0.7421
Renal organic cation transporter Non-inhibitor 0.5573
CYP450 2C9 substrate Non-substrate 0.781
CYP450 2D6 substrate Non-substrate 0.7789
CYP450 3A4 substrate Non-substrate 0.6039
CYP450 1A2 substrate Inhibitor 0.9107
CYP450 2C9 substrate Non-inhibitor 0.9071
CYP450 2D6 substrate Inhibitor 0.8932
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate Non-inhibitor 0.7323
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7551
Ames test Non AMES toxic 0.6786
Carcinogenicity Non-carcinogens 0.9104
Biodegradation Not ready biodegradable 0.9865
Rat acute toxicity 2.3779 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.6235
hERG inhibition (predictor II) Non-inhibitor 0.5133
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.09e-01 g/lALOGPS
logP1.58ALOGPS
logP1.18ChemAxon
logS-2.8ALOGPS
pKa (strongest acidic)14.85ChemAxon
pKa (strongest basic)5.63ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count3ChemAxon
polar surface area87.89ChemAxon
rotatable bond count6ChemAxon
refractivity88.03ChemAxon
polarizability32.85ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound4592
PubChem Substance46508610
ChemSpider4431
BindingDB5718
Therapeutic Targets DatabaseDNC001057
HETOLO
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Cyclin-dependent kinase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Cyclin-dependent kinase 2 P24941 Details

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. Pubmed
  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. Pubmed
  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. Pubmed
  4. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

2. Cyclin-dependent kinase 5

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Cyclin-dependent kinase 5 Q00535 Details

References:

  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

3. Cyclin-dependent kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: binder

Components

Name UniProt ID Details
Cyclin-dependent kinase 1 P06493 Details

References:

  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

4. Mitogen-activated protein kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 1 P28482 Details

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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17