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PROTAC BRD4 Degrader-21

CAT: 0804-HY-156566Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-156566Size:1 Each
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Description
PROTAC BRD4 Degrader-21 (Comp 74) is a PROTAC degrader of BRD4. PROTAC BRD4 Degrader-21 displays significant tumor growth inhibition in tumor -bearing xenograft models in mice and can be used for anticancer research[1].
CAS Number
2503036-46-0
UNSPSC
12352005
Target
Epigenetic Reader Domain; PROTACs
Type
Reference compound
Related Pathways
Epigenetics; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/protac-brd4-degrader-21.html
Solubility
10 mM in DMSO
Smiles
CC1=C(C)SC2=C1C(C3=CC=C(C=C3)Cl)=N[C@@H](CC(N4CCC(CC4)CN5CCN(CC5)CC6=CC=C(N7C(C8=CC(C(C)C)=C(C=C8O)O)=NNC7=O)C=C6)=O)C9=NN=C(C)N29.Cl
Molecular Formula
C47H54Cl2N10O4S
Molecular Weight
925.97
References & Citations
[1]Weiwen Ying, et.al. Methods and compositions for targeted protein degradation
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PROTAC BRD4 Degrader-21
CAS Number2503036-46-0
PubChem CID155191713
IUPAC Name4-[4-[[4-[[1-[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]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;hydrochloride
Molecular FormulaC47H54Cl2N10O4S
Molecular Weight926.0
Topological Polar Surface Area183
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count64
Formal Charge0
Complexity1660
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)N4CCC(CC4)CN5CCN(CC5)CC6=CC=C(C=C6)N7C(=NNC7=O)C8=CC(=C(C=C8O)O)C(C)C)C9=CC=C(C=C9)Cl)C.Cl
InChI
InChI=1S/C47H53ClN10O4S.ClH/c1-27(2)36-22-37(40(60)24-39(36)59)44-51-53-47(62)58(44)35-12-6-31(7-13-35)25-54-18-20-55(21-19-54)26-32-14-16-56(17-15-32)41(61)23-38-45-52-50-30(5)57(45)46-42(28(3)29(4)63-46)43(49-38)33-8-10-34(48)11-9-33;/h6-13,22,24,27,32,38,59-60H,14-21,23,25-26H2,1-5H3,(H,53,62);1H/t38-;/m0./s1
InChIKey
BKCLODCLAKHBOU-KYYDUREMSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BRD4 Degrader-21
CAS: 2503036-46-0
CID: 155191713
Formula: C47H54Cl2N10O4S
MW: 926.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight926.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass924.3427268
Monoisotopic Mass924.3427268
Topological Polar Surface Area183 Ų
Heavy Atom Count64
Formal Charge0
Complexity1660
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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GTR19230236-01PROTAC BRD4 Degrader-21
T211940-01PROTAC BRD4 Degrader-37
T211537-01PROTAC BRD4 Degrader-38
T211533-01PROTAC BRD4 Degrader-36
T210772-01PROTAC BRD4 Degrader-35
T204774-01PROTAC BRD4 Degrader-29
T87259-01PROTAC BRD4 Degrader-20
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