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THIQ 40

CAT: 1410-M12721-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M12721-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
THIQ 40 (THIQ40) is a potent, orally available ERα antagonist and selective estrogen receptor degrader (SERD) with IC50 of 17 nM (ERα binding) and 30 nM (ERα transcription), IC50 of 0.9 nM (ERα degradation) .
CAS Number
1799430-91-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
427.544
Molecular Formula
C28H29NO3
Notes
Research use only, not for human use.
Receptor
Estrogen Receptor/ERR

Chemical Information

Tetrahydroisoquinoline 40
CAS Number1799430-91-3
PubChem CID118166622
IUPAC Name(E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
Molecular FormulaC28H29NO3
Molecular Weight427.5
XLogP6.2
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity660
SMILES
CC(C)C1=CC=C(C=C1)N2CCC3=C(C2(C)C4=CC=C(C=C4)/C=C/C(=O)O)C=CC(=C3)O
InChI
InChI=1S/C28H29NO3/c1-19(2)21-7-11-24(12-8-21)29-17-16-22-18-25(30)13-14-26(22)28(29,3)23-9-4-20(5-10-23)6-15-27(31)32/h4-15,18-19,30H,16-17H2,1-3H3,(H,31,32)/b15-6+
InChIKey
HKXVKUOGCLJVEZ-GIDUJCDVSA-N
Chemical Structure
2D Structure
2D structure of Tetrahydroisoquinoline 40
CAS: 1799430-91-3
CID: 118166622
Formula: C28H29NO3
MW: 427.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight427.5
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass427.21474379
Monoisotopic Mass427.21474379
Topological Polar Surface Area60.8 Ų
Heavy Atom Count32
Formal Charge0
Complexity660
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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