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101622-51-9 molecular structure
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2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol

ChemBase ID: 1877
Molecular Formular: C15H18N6O
Molecular Mass: 298.34302
Monoisotopic Mass: 298.15420923
SMILES and InChIs

SMILES:
n1(cnc2c1nc(nc2NCc1ccccc1)NCCO)C
Canonical SMILES:
OCCNc1nc(NCc2ccccc2)c2c(n1)n(C)cn2
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)
InChIKey:
GTVPOLSIJWJJNY-UHFFFAOYSA-N

Cite this record

CBID:1877 http://www.chembase.cn/molecule-1877.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol
IUPAC Traditional name
@olomoucine
olomoucine
Synonyms
N2-[(2-Hydroxyethyl)-N6-benzyladenine
6-(Benzylamino)-2-(2-hydroxyethylamino)-9-methylpurine
NSC 666096
Olomoucine
6-Benzylamino-2-(2-hydroxyethylamino)-9-methylpurine
2-(Hydroxyethylamino)-6-benzylamino-9-methylpurine
Olomoucine
CAS Number
101622-51-9
MDL Number
MFCD00189360
PubChem SID
46508610
24278053
160965332
PubChem CID
4592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 14.847291  H Acceptors
H Donor LogD (pH = 5.5) 1.1801 
LogD (pH = 7.4) 1.1803001  Log P 1.1803026 
Molar Refractivity 88.0341 cm3 Polarizability 31.970844 Å3
Polar Surface Area 87.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.58  LOG S -2.77 
Solubility (Water) 5.09e-01 g/l 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... CDC2(983), CDK2(1017), CDK3(1018), CDK4(1019), CDK5(1020), CDK6(1021), CDK7(1022), CDK8(1024), CDK9(1025), CDKN1A(1026), CDKN1B(1027), CDKN1C(1028), CDKN2A(1029), CDKN2B(1030), CDKN2C(1031), CDKN2D(1032), CDKN3(1033)rat ... Prkca(24680) expand Show data source
Purity
≥98% (HPLC) expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02159805 external link
Purity: 99%
Selective inhibitor of cdc2, cdk and other cyclin-related kinases.
DrugBank - DB02116 external link
Drug information: experimental
Sigma Aldrich - O0886 external link
Biochem/physiol Actions
Olomoucine is a purine derivative which inhibits cyclin-dependent kinases and induces G arrest.
Toronto Research Chemicals - O567000 external link
A purine derivative which inhibits cyclin-dependent kinases and induces G1 arrest.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Vesely, J., et a.: Eur. J. Biochem., 224, 771 (1994)
  • • Abraham, R.T., et al.: Biol. Cell, 83, 105 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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