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PROTAC Mcl1 degrader-1

CAT: 0931-T11975-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T11975-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2163793-38-0
Target
PROTACs, Bcl-2 Family
Related Pathways
PROTAC, Apoptosis
Purity
0.9874
Bioactivity
PROTAC Mcl1 degrader-1 is a Cereblon ligand-based targeted chimeric protein degrader (PROTAC), a selective Mcl-1 inhibitor. By hijacking the CRBN ubiquitin ligase to form a ternary complex with the target protein, it induces Mcl-1 ubiquitination. It can be used for cancer research.
Smiles
O=C1NC(=O)C(N2C(=O)C=3C=CC=C(NCCCCCCNC(=O)CCCCC(=O)NCCN4C(=O)C5=CC=CC=6C(SC7=CC=C(Br)C=C7)=CC=C(C4=O)C56)C3C2=O)CC1
Molecular Formula
C45H45BrN6O8S
Molecular Weight
909.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC Mcl1 degrader-1
CAS Number2163793-38-0
PubChem CID139035048
IUPAC NameN'-[2-[6-(4-bromophenyl)sulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]hexanediamide
Molecular FormulaC45H45BrN6O8S
Molecular Weight909.8
XLogP6
Topological Polar Surface Area216
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Heavy Atom Count61
Formal Charge0
Complexity1660
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCCCCCNC(=O)CCCCC(=O)NCCN4C(=O)C5=C6C(=C(C=C5)SC7=CC=C(C=C7)Br)C=CC=C6C4=O
InChI
InChI=1S/C45H45BrN6O8S/c46-27-15-17-28(18-16-27)61-35-21-19-32-39-29(35)9-7-10-30(39)42(57)51(43(32)58)26-25-49-37(54)14-4-3-13-36(53)48-24-6-2-1-5-23-47-33-12-8-11-31-40(33)45(60)52(44(31)59)34-20-22-38(55)50-41(34)56/h7-12,15-19,21,34,47H,1-6,13-14,20,22-26H2,(H,48,53)(H,49,54)(H,50,55,56)
InChIKey
BORXNUWYWZOREQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC Mcl1 degrader-1
CAS: 2163793-38-0
CID: 139035048
Formula: C45H45BrN6O8S
MW: 909.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight909.8
XLogP36
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Exact Mass908.22030
Monoisotopic Mass908.22030
Topological Polar Surface Area216 Ų
Heavy Atom Count61
Formal Charge0
Complexity1660
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5753467PROTAC Mcl1 degrader-1
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A18373-1PROTAC Mcl1 degrader-1 1mg
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A18373-5PROTAC Mcl1 degrader-1 5mg
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