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PROTAC BRD4-DCAF1 degrader-1

CAT: 0931-T200664-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T200664-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3036944-87-0
Target
Epigenetic Reader Domain, PROTACs
Related Pathways
PROTAC, Chromatin/Epigenetic
Bioactivity
PROTACBRD4-DCAF1 degrader-1 (I-907) is a PROTAC degrader targeting BRD4-DCAF1, exhibiting a DC50 range of 10~100 nM.
Smiles
CC=1C2=C(N3C([C@H](CC(NCCOCCOCCOCCOCCOCCCC4=CC=C(C(=O)C5=C(C(C(N[C@@H](CC(N)=O)C6=CC(Cl)=CC=C6)=O)=CN5)C7=C(C)C(F)=CC=C7F)C=C4)=O)N=C2C8=CC=C(Cl)C=C8)=NN=C3C)SC1C
Molecular Formula
C60H64Cl2F2N8O9S
Molecular Weight
1182.17
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Protac brd4-dcaf1 degrader-1
CAS Number3036944-87-0
PubChem CID172652600
IUPAC NameN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-[3-[2-[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]-4-(3,6-difluoro-2-methylphenyl)-1H-pyrrole-3-carboxamide
Molecular FormulaC60H64Cl2F2N8O9S
Molecular Weight1182.2
XLogP7.8
Topological Polar Surface Area252
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count30
Heavy Atom Count82
Formal Charge0
Complexity2050
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOCCOCCOCCOCCOCCCC4=CC=C(C=C4)C(=O)C5=C(C(=CN5)C(=O)N[C@@H](CC(=O)N)C6=CC(=CC=C6)Cl)C7=C(C=CC(=C7C)F)F)C8=CC=C(C=C8)Cl)C
InChI
InChI=1S/C60H64Cl2F2N8O9S/c1-35-37(3)82-60-53(35)55(40-14-16-43(61)17-15-40)68-49(58-71-70-38(4)72(58)60)33-51(74)66-20-22-78-24-26-80-28-30-81-29-27-79-25-23-77-21-6-7-39-10-12-41(13-11-39)57(75)56-54(52-36(2)46(63)18-19-47(52)64)45(34-67-56)59(76)69-48(32-50(65)73)42-8-5-9-44(62)31-42/h5,8-19,31,34,48-49,67H,6-7,20-30,32-33H2,1-4H3,(H2,65,73)(H,66,74)(H,69,76)/t48-,49-/m0/s1
InChIKey
QMEURCSLKDQIKL-GTMCEHENSA-N
Chemical Structure
2D Structure
2D structure of Protac brd4-dcaf1 degrader-1
CAS: 3036944-87-0
CID: 172652600
Formula: C60H64Cl2F2N8O9S
MW: 1182.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1182.2
XLogP37.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count30
Exact Mass1180.3862085
Monoisotopic Mass1180.3862085
Topological Polar Surface Area252 Ų
Heavy Atom Count82
Formal Charge0
Complexity2050
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19238700-01PROTAC BRD4-DCAF1 degrader-1
MBS5768134PROTAC BRD4 Degrader-1
HY-130612PROTAC BRD2/BRD4 degrader-1
MBS5771462PROTAC BRD4 degrader for PAC-1
HY-175240PROTAC BRD4 Degrader-38
HY-174811PROTAC BRD4 Degrader-33
HY-162875PROTAC BRD4 Degrader-27
HY-135558PROTAC BRD4 Degrader-3
HY-138636PROTAC BRD4 Degrader-13
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