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JQ1-TCO

CAT: 0931-T74753-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74753-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2087490-43-3
Target
Others, Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic, Others
Bioactivity
JQ1-TCO (JQ1-trans-cyclooctene), a derivative of the BET inhibitor JQ1, is designed for click chemistry applications, enabling its use as molecular probes both in vitro and in vivo [1] [2].
Smiles
CC=1C2=C(N3C([C@H](CC(NCCCNC(OC4CCCC=CCC4)=O)=O)N=C2C5=CC=C(Cl)C=C5)=NN=C3C)SC1C
Molecular Formula
C31H37ClN6O3S
Molecular Weight
609.18
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(Z)-JQ1-Tco
CAS Number2087490-43-3
PubChem CID153429422
IUPAC Name[(4Z)-cyclooct-4-en-1-yl] N-[3-[[2-[(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]acetyl]amino]propyl]carbamate
Molecular FormulaC31H37ClN6O3S
Molecular Weight609.2
XLogP5.7
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity992
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCNC(=O)OC4CCC/C=C\CC4)C5=CC=C(C=C5)Cl)C
InChI
InChI=1S/C31H37ClN6O3S/c1-19-20(2)42-30-27(19)28(22-12-14-23(32)15-13-22)35-25(29-37-36-21(3)38(29)30)18-26(39)33-16-9-17-34-31(40)41-24-10-7-5-4-6-8-11-24/h4-5,12-15,24-25H,6-11,16-18H2,1-3H3,(H,33,39)(H,34,40)/b5-4-/t24?,25-/m0/s1
InChIKey
CYIPOINYTLBSLB-SBSQNJSVSA-N
Chemical Structure
2D Structure
2D structure of (Z)-JQ1-Tco
CAS: 2087490-43-3
CID: 153429422
Formula: C31H37ClN6O3S
MW: 609.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight609.2
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass608.2336379
Monoisotopic Mass608.2336379
Topological Polar Surface Area139 Ų
Heavy Atom Count42
Formal Charge0
Complexity992
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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