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BAY 593

CAT: 0931-T201377-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T201377-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2413020-57-0
Target
YAP
Related Pathways
Stem Cells
Bioactivity
BAY 593 functions as an inhibitor of geranylgeranyltransferase-I (GGTase-I), effectively preventing the activation of Rho-GTPases and consequently inactivating YAP1/TAZ signaling pathways. It has been shown to inhibit tumor growth dose-dependently in xenograft mouse models, exhibiting IC50 values of 38.4 nM in MT-1080 cells and 564 nM in MDA-MB-231 cells, as well as in PXF 541 xenografts.
Smiles
O(C)C1=C([C@H]2C3(CCN(C([C@](C(F)(F)F)(OC)C4=CC=CC=C4)=O)CC3)CCNC2)C=CC=C1.Cl
Molecular Formula
C26H32ClF3N2O3
Molecular Weight
512.99
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

BAY-593 (hydrochloride)
CAS Number2413020-57-0
PubChem CID172652671
IUPAC Name(2R)-3,3,3-trifluoro-2-methoxy-1-[(11R)-11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-phenylpropan-1-one;hydrochloride
Molecular FormulaC26H32ClF3N2O3
Molecular Weight513.0
Topological Polar Surface Area50.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity689
SMILES
COC1=CC=CC=C1[C@@H]2CNCCC23CCN(CC3)C(=O)[C@](C4=CC=CC=C4)(C(F)(F)F)OC.Cl
InChI
InChI=1S/C26H31F3N2O3.ClH/c1-33-22-11-7-6-10-20(22)21-18-30-15-12-24(21)13-16-31(17-14-24)23(32)25(34-2,26(27,28)29)19-8-4-3-5-9-19;/h3-11,21,30H,12-18H2,1-2H3;1H/t21-,25+;/m0./s1
InChIKey
OCVVGTVEVMMMCR-XSHMPXIGSA-N
Chemical Structure
2D Structure
2D structure of BAY-593 (hydrochloride)
CAS: 2413020-57-0
CID: 172652671
Formula: C26H32ClF3N2O3
MW: 513.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass512.2053551
Monoisotopic Mass512.2053551
Topological Polar Surface Area50.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity689
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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