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Biotinylated-JQ1

CAT: 0804-HY-145667-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-145667-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Biotinylated-JQ1 (Biotin-JQ1) is a biotinylated derivative of JQ1 with high affinity for the bromodomain of BRD4. Biotinylated-JQ1 inhibits MM1.S multiple myeloma cells proliferation with the EC50 of 0.4 μM[1].
CAS Number
1635437-52-3
Product Name Alternative
Biotin-JQ1
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/biotinylated-jq1.html
Purity
99.33
Solubility
DMSO : 180 mg/mL (ultrasonic)
Smiles
CC1=C(C)SC2=C1C(C3=CC=C(C=C3)Cl)=N[C@@H](CC(NCCCOCCOCCOCCCNC(CCCC[C@H]4[C@]5([H])[C@](NC(N5)=O)([H])CS4)=O)=O)C6=NN=C(C)N26
Molecular Formula
C39H53ClN8O6S2
Molecular Weight
829.47
References & Citations
[1]Lars Anders, et al. Genome-wide localization of small molecules. Nat Biotechnol. 2014 Jan;32 (1) :92-6.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, stored under nitrogen, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N-(1-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepin-6-YL)-2-oxo-7,10,13-trioxa-3-azahexadecan-16-YL)-5-((3AS,4S,6AR)-2-oxohexahydro-1H-thieno[3,4-D]imidazol-4-YL)pentanamide
CAS Number1635437-52-3
PubChem CID162679326
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[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]propoxy]ethoxy]ethoxy]propyl]pentanamide
Molecular FormulaC39H53ClN8O6S2
Molecular Weight829.5
XLogP3.4
Topological Polar Surface Area224
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count22
Heavy Atom Count56
Formal Charge0
Complexity1320
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C6=CC=C(C=C6)Cl)C
InChI
InChI=1S/C39H53ClN8O6S2/c1-24-25(2)56-38-34(24)35(27-10-12-28(40)13-11-27)43-29(37-47-46-26(3)48(37)38)22-33(50)42-15-7-17-53-19-21-54-20-18-52-16-6-14-41-32(49)9-5-4-8-31-36-30(23-55-31)44-39(51)45-36/h10-13,29-31,36H,4-9,14-23H2,1-3H3,(H,41,49)(H,42,50)(H2,44,45,51)/t29-,30-,31-,36-/m0/s1
InChIKey
HLZRRKIVMLXYEU-MSMWPWNWSA-N
Chemical Structure
2D Structure
2D structure of N-(1-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepin-6-YL)-2-oxo-7,10,13-trioxa-3-azahexadecan-16-YL)-5-((3AS,4S,6AR)-2-oxohexahydro-1H-thieno[3,4-D]imidazol-4-YL)pentanamide
CAS: 1635437-52-3
CID: 162679326
Formula: C39H53ClN8O6S2
MW: 829.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight829.5
XLogP33.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count22
Exact Mass828.3218015
Monoisotopic Mass828.3218015
Topological Polar Surface Area224 Ų
Heavy Atom Count56
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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