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CML-07-119

CAT: 0013-GTR19274901-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274901-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CML-07-119 is a selective inhibitor of GGPP synthase (GGPPS) with an IC50 value of approximately 27 nM. It induces apoptosis and exhibits anticancer activity against acute myeloid leukemia (AML) cells, including those with TP53 mutations. CML-07-119 also suppresses tumor growth in AML mouse xenograft models and is applicable in AML research.
CAS Number
2241548-12-7
Smiles
O=C (NC1=CC=C (OC) C (F) =C1) C2=CC=CC (=C2) C=3N=C4SC=CC4=C (N3) NC (P (=O) (O) O) P (=O) (O) O
Molecular Formula
C21H19FN4O8P2S
Molecular Weight
568.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[[[2-[3-[(3-Fluoro-4-methoxyphenyl)carbamoyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
CAS Number2241548-12-7
PubChem CID153290116
IUPAC Name[[[2-[3-[(3-fluoro-4-methoxyphenyl)carbamoyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
Molecular FormulaC21H19FN4O8P2S
Molecular Weight568.4
XLogP1
Topological Polar Surface Area219
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity890
SMILES
COC1=C(C=C(C=C1)NC(=O)C2=CC=CC(=C2)C3=NC(=C4C=CSC4=N3)NC(P(=O)(O)O)P(=O)(O)O)F
InChI
InChI=1S/C21H19FN4O8P2S/c1-34-16-6-5-13(10-15(16)22)23-19(27)12-4-2-3-11(9-12)17-24-18(14-7-8-37-20(14)25-17)26-21(35(28,29)30)36(31,32)33/h2-10,21H,1H3,(H,23,27)(H,24,25,26)(H2,28,29,30)(H2,31,32,33)
InChIKey
XPPGEOUCUMGOGK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [[[2-[3-[(3-Fluoro-4-methoxyphenyl)carbamoyl]phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
CAS: 2241548-12-7
CID: 153290116
Formula: C21H19FN4O8P2S
MW: 568.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.4
XLogP31
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass568.03828691
Monoisotopic Mass568.03828691
Topological Polar Surface Area219 Ų
Heavy Atom Count37
Formal Charge0
Complexity890
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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