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O6BTG-octylglucoside

CAT: 0931-T11419-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T11419-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
382607-78-5
Target
Others, DNA Methyltransferase
Related Pathways
Chromatin/Epigenetic, Others
Bioactivity
O6BTG-octylglucoside is a potent inhibitor of O6-methylguanine-DNA methyltransferase (MGMT) with IC50 values of 10 nM in HeLa S3 cells and 32 nM in vitro (cell extracts) .
Smiles
[H][C@]1(CO)O[C@@]([H])(OCCCCCCCCn2cnc3c(OCc4cc(Br)cs4)nc(N)nc23)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Molecular Formula
C24H34BrN5O7S
Molecular Weight
616.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Glucose-conjugated MGMT inhibitor
CAS Number382607-78-5
PubChem CID10438805
IUPAC Name(2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(4-bromothiophen-2-yl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC24H34BrN5O7S
Molecular Weight616.5
XLogP2.1
Topological Polar Surface Area206
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count38
Formal Charge0
Complexity709
SMILES
C1=C(SC=C1Br)COC2=NC(=NC3=C2N=CN3CCCCCCCCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)N
InChI
InChI=1S/C24H34BrN5O7S/c25-14-9-15(38-12-14)11-36-22-17-21(28-24(26)29-22)30(13-27-17)7-5-3-1-2-4-6-8-35-23-20(34)19(33)18(32)16(10-31)37-23/h9,12-13,16,18-20,23,31-34H,1-8,10-11H2,(H2,26,28,29)/t16-,18-,19+,20-,23-/m1/s1
InChIKey
WAAZBVOGWRQLMB-PUIBNRJISA-N
Chemical Structure
2D Structure
2D structure of Glucose-conjugated MGMT inhibitor
CAS: 382607-78-5
CID: 10438805
Formula: C24H34BrN5O7S
MW: 616.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.5
XLogP32.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass615.13623
Monoisotopic Mass615.13623
Topological Polar Surface Area206 Ų
Heavy Atom Count38
Formal Charge0
Complexity709
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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