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H3B-5942

CAT: 0804-HY-112611-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-112611-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
H3B-5942 is a selective, irreversible and orally active estrogen receptor covalent antagonist, inactivates both wild-type and mutant ERα by targeting Cys530, with Kis of 1 nM and 0.41 nM, respectively. H3B-5942 reduces ERα target gene GREB1, shows potent antitumor activity both in multiple cell lines or animals bearing ERαWT or ERα mutations[1].
CAS Number
2052128-15-9
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Estrogen Receptor/ERR
Type
Reference compound
Related Pathways
Vitamin D Related/Nuclear Receptor
Applications
Neuroscience-Neuromodulation
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/H3B-5942.html
Concentration
10mM
Purity
98.0
Solubility
DMSO : 83.33 mg/mL (ultrasonic)
Smiles
CC/C(C1=CC=CC=C1)=C(C2=CC=C(OCCNC/C=C/C(N(C)C)=O)C=C2)\C3=CC(C=NN4)=C4C=C3
Molecular Formula
C31H34N4O2
Molecular Weight
494.63
Precautions
H302, H315, H319, H335
References & Citations
[1]Puyang X, et al. Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ERαWT and ERαMUT Breast Cancer. Cancer Discov. 2018 Sep;8 (9) :1176-1193.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ERα

Chemical Information

(2E)-4-((2-(4-((1E)-1-(1H-Indazol-5-yl)-2-phenyl-1-buten-1-yl)phenoxy)ethyl)amino)-N,N-dimethyl-2-butenamide
CAS Number2052128-15-9
PubChem CID124091011
IUPAC Name(E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
Molecular FormulaC31H34N4O2
Molecular Weight494.6
XLogP6.1
Topological Polar Surface Area70.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count37
Formal Charge0
Complexity765
SMILES
CC/C(=C(/C1=CC=C(C=C1)OCCNC/C=C/C(=O)N(C)C)\C2=CC3=C(C=C2)NN=C3)/C4=CC=CC=C4
InChI
InChI=1S/C31H34N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-17,21-22,32H,4,18-20H2,1-3H3,(H,33,34)/b11-8+,31-28+
InChIKey
BYAUIDXIQATDBT-GIHLFXONSA-N
Chemical Structure
2D Structure
2D structure of (2E)-4-((2-(4-((1E)-1-(1H-Indazol-5-yl)-2-phenyl-1-buten-1-yl)phenoxy)ethyl)amino)-N,N-dimethyl-2-butenamide
CAS: 2052128-15-9
CID: 124091011
Formula: C31H34N4O2
MW: 494.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.6
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass494.26817634
Monoisotopic Mass494.26817634
Topological Polar Surface Area70.3 Ų
Heavy Atom Count37
Formal Charge0
Complexity765
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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