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M3686

CAT: 0931-T205477-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T205477-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2738550-24-6
Target
YAP
Related Pathways
Stem Cells
Bioactivity
M3686 (Compound 29) is a potent and selective TEAD1 inhibitor with an IC50 value of 51 nM. It exhibits weaker binding activity toward TEAD3. M3686 significantly inhibits the cellular activity of YAP-dependent NCI-H226 cell lines, with an IC50 value of 0.06 μM, and demonstrates strong antitumor effects in the NCI-H226 xenograft model.
Smiles
CN1N=C2N(C=3C(C2=N1)=CC(C(=O)N4CC[C@H](O)C4)=CC3)C5=CC=C(C(F)(F)F)C=C5
Molecular Formula
C21H18F3N5O2
Molecular Weight
429.395
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indol-7-yl]methanone
CAS Number2738550-24-6
PubChem CID166838233
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indol-7-yl]methanone
Molecular FormulaC21H18F3N5O2
Molecular Weight429.4
XLogP3.6
Topological Polar Surface Area76.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity686
SMILES
CN1N=C2C3=C(C=CC(=C3)C(=O)N4CC[C@@H](C4)O)N(C2=N1)C5=CC=C(C=C5)C(F)(F)F
InChI
InChI=1S/C21H18F3N5O2/c1-27-25-18-16-10-12(20(31)28-9-8-15(30)11-28)2-7-17(16)29(19(18)26-27)14-5-3-13(4-6-14)21(22,23)24/h2-7,10,15,30H,8-9,11H2,1H3/t15-/m0/s1
InChIKey
PCCIBQMLPNTFDC-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of [(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indol-7-yl]methanone
CAS: 2738550-24-6
CID: 166838233
Formula: C21H18F3N5O2
MW: 429.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.4
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass429.14125932
Monoisotopic Mass429.14125932
Topological Polar Surface Area76.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity686
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-170764M3686

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