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(+) -JQ1 PA

CAT: 0804-HY-112789-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-112789-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(+) -JQ1 PA is a derivative of the Bromodomain and extra-terminal (BET) inhibitor JQ1, with an IC50 of 10.4 nM. (+) -JQ1 PA is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
2115701-93-2
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
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/__addition__-JQ1_PA.html
Purity
98.16
Solubility
DMSO : ≥ 100 mg/mL|Ethanol : 50 mg/mL (ultrasonic)
Smiles
O=C(NCC#C)C[C@H]1C2=NN=C(C)N2C3=C(C(C)=C(C)S3)C(C4=CC=C(Cl)C=C4)=N1
Molecular Formula
C22H20ClN5OS
Molecular Weight
437.95
Precautions
H302, H315, H319, H335
References & Citations
[1]Tyler DS, et al. Click chemistry enables preclinical evaluation of targeted epigenetic therapies. Science. 2017 Jun 30;356 (6345) :1397-1401.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(prop-2-yn-1-yl)acetamide
CAS Number2115701-93-2
PubChem CID134821687
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-prop-2-ynylacetamide
Molecular FormulaC22H20ClN5OS
Molecular Weight437.9
XLogP3.4
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity730
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCC#C)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C22H20ClN5OS/c1-5-10-24-18(29)11-17-21-27-26-14(4)28(21)22-19(12(2)13(3)30-22)20(25-17)15-6-8-16(23)9-7-15/h1,6-9,17H,10-11H2,2-4H3,(H,24,29)/t17-/m0/s1
InChIKey
ZLSCJWMPQYKVKU-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(prop-2-yn-1-yl)acetamide
CAS: 2115701-93-2
CID: 134821687
Formula: C22H20ClN5OS
MW: 437.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight437.9
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass437.1077091
Monoisotopic Mass437.1077091
Topological Polar Surface Area100 Ų
Heavy Atom Count30
Formal Charge0
Complexity730
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

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