≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Argon charged Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
PROTAC Mcl1 degrader-1 (compound C3), a proteolysis targeting chimera ( PROTAC ) based on Cereblon ligand, is a potently and selectively Mcl-1 ( Bcl-2 family member) inhibitor with an IC 50 of 0.78 μM. PROTAC Mcl1 degrader-1 inhibits Bcl-2 with an IC 50 of 0.54 μM
In Vitro
PROTAC Mcl1 degrader-1 (compound C3) induces the ubiquitination and proteasomal degradation of Mcl-1 by introducing the E3 ligase cereblon (CRBN)-binding ligand Pomalidomide to Mcl-1 inhibitor S1-6 with μM-range affinity. ?\nPROTAC Mcl1 degrader-1 (0-10 μM; 0-24 h) induces selective depletion of Mcl-1 or Bcl-2 protein in HeLa cells in a time- and concentration-dependent manner. ?\nPROTAC Mcl1 degrader-1 (0-2 μM; 24 h) shows cytotoxicity against H23 cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Western Blot AnalysisCell Line: HeLa cells and H23 cells Concentration: 0.3, 1.0, 3.0 and 10 μM Incubation Time: 0-24 h Result: Induced time- and concentration-dependent selective depletion of Mcl-1 or Bcl-2 protein in HeLa cells. Induced Mcl-1 depletion and PARP cleavage in H23 cells (0-10 μM; 12 h).
Form:Solid
IC50& Target:Mcl-1 0.78 μM (IC 50 ) Bcl-2 0.54 μM (IC 50 )
| Canonical 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 |
|---|---|
| IUPAC Name | N'-[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 |
| InChIKey | BORXNUWYWZOREQ-UHFFFAOYSA-N |
| 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) |
| Isomeric 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 |
| PubChem CID | 139035048 |
| Molecular Weight | 909.84 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Isoquinolones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolones and derivatives |
| Alternative Parents | Phthalimides Diarylthioethers Naphthalenes Alpha amino acids and derivatives Isoindoles Thiophenol ethers Piperidinediones Secondary alkylarylamines Delta lactams Bromobenzenes N-substituted carboxylic acid imides N-acyl amines Aryl bromides Vinylogous amides N-unsubstituted carboxylic acid imides Dicarboximides Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalimide - Diarylthioether - Isoquinolone - Naphthalene - Isoindolone - Alpha-amino acid or derivatives - Isoindole or derivatives - Isoindole - Isoindoline - Aryl thioether - Thiophenol ether - Piperidinedione - Secondary aliphatic/aromatic amine - Piperidinone - Halobenzene - Delta-lactam - Bromobenzene - Fatty acyl - Benzenoid - Piperidine - Carboxylic acid imide, n-substituted - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Vinylogous amide - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Secondary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Sulfenyl compound - Thioether - Secondary amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. |
| External Descriptors | Not available |
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| Solubility | DMSO : 50 mg/mL (54.95 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 909.800 g/mol |
| XLogP3 | 6.000 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 19 |
| Exact Mass | 908.22 Da |
| Monoisotopic Mass | 908.22 Da |
| Topological Polar Surface Area | 216.000 Ų |
| Heavy Atom Count | 61 |
| Formal Charge | 0 |
| Complexity | 1660.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
