6-O-BENZYLGUANINE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 01KC87F8FE

Structure
InChI Key KRWMERLEINMZFT-UHFFFAOYSA-N
Smile Nc1nc(OCc2ccccc2)c2nc[nH]c2n1
InChI
InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11N5O
Molecular Weight 241.25
AlogP 1.51
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 89.71
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 24000-24000 - - -
Enzyme
- 39-2600 - - -
Other cytosolic protein
- 24000-24000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 3 D009369 ClinicalTrials
Glioblastoma 2 D005909 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Central Nervous System Neoplasms 2 D016543 ClinicalTrials
Sezary Syndrome 1 D012751 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Mycosis Fungoides 1 D009182 ClinicalTrials
Gliosarcoma 1 D018316 ClinicalTrials
Lymphoma, T-Cell, Cutaneous 1 D016410 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL407874
DrugBank DB11919
EPA CompTox DTXSID20173700
FDA SRS 01KC87F8FE
PDB OBG
PubChem 4578
SureChEMBL SCHEMBL61740
ZINC ZINC000005425464
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