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AA-CW236

CAT: 1410-M12892-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M12892-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A potent, selective, non-pseudosubstrate inhibitor of O (6) -alkylguanine DNA methyltransferase (MGMT) with low-nanomolar potency.
CAS Number
1869921-96-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
400.786
Molecular Formula
C17H16ClF3N4O2
Notes
Research use only, not for human use.
Receptor
DNMT

Chemical Information

4-[2-[5-(Chloromethyl)-4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]ethyl]-3,5-dimethyl-1,2-oxazole
CAS Number1869921-96-9
PubChem CID132470893
IUPAC Name4-[2-[5-(chloromethyl)-4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]ethyl]-3,5-dimethyl-1,2-oxazole
Molecular FormulaC17H16ClF3N4O2
Molecular Weight400.8
XLogP4.1
Topological Polar Surface Area66
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity480
SMILES
CC1=C(C(=NO1)C)CCN2C(=C(N=N2)C3=CC=C(C=C3)OC(F)(F)F)CCl
InChI
InChI=1S/C17H16ClF3N4O2/c1-10-14(11(2)27-23-10)7-8-25-15(9-18)16(22-24-25)12-3-5-13(6-4-12)26-17(19,20)21/h3-6H,7-9H2,1-2H3
InChIKey
MPDMMSRZEHOFPA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[2-[5-(Chloromethyl)-4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]ethyl]-3,5-dimethyl-1,2-oxazole
CAS: 1869921-96-9
CID: 132470893
Formula: C17H16ClF3N4O2
MW: 400.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.8
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass400.0913879
Monoisotopic Mass400.0913879
Topological Polar Surface Area66 Ų
Heavy Atom Count27
Formal Charge0
Complexity480
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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