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BET-IN-9

CAT: 0804-HY-147571Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-147571Size:1 Each
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Description
BET-IN-9 is a BET inhibitor extracted from patent WO2022012456A1, compound example 1[1].
CAS Number
2758778-88-8
UNSPSC
12352005
Target
Epigenetic Reader Domain
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/bet-in-9.html
Solubility
10 mM in DMSO
Smiles
CC1=CC=CC(C)=C1OC2=CC(C(C)(O)C)=NN2C3=CN(C(C4=C3C=CN4)=O)C
Molecular Formula
C22H24N4O3
Molecular Weight
392.45
References & Citations
[1]Haiquan Fang, et al. Novel heterocyclic compounds as bet inhibitors. WO2022012456A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Bet-IN-9
CAS Number2758778-88-8
PubChem CID163408905
IUPAC Name4-[5-(2,6-dimethylphenoxy)-3-(2-hydroxypropan-2-yl)pyrazol-1-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
Molecular FormulaC22H24N4O3
Molecular Weight392.5
XLogP2.7
Topological Polar Surface Area83.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity656
SMILES
CC1=C(C(=CC=C1)C)OC2=CC(=NN2C3=CN(C(=O)C4=C3C=CN4)C)C(C)(C)O
InChI
InChI=1S/C22H24N4O3/c1-13-7-6-8-14(2)20(13)29-18-11-17(22(3,4)28)24-26(18)16-12-25(5)21(27)19-15(16)9-10-23-19/h6-12,23,28H,1-5H3
InChIKey
LTLOUPMVIDLGCL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bet-IN-9
CAS: 2758778-88-8
CID: 163408905
Formula: C22H24N4O3
MW: 392.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.5
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass392.18484064
Monoisotopic Mass392.18484064
Topological Polar Surface Area83.4 Ų
Heavy Atom Count29
Formal Charge0
Complexity656
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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