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MD-224

CAT: 0013-GTR19176672-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19176672-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MD-224
CAS Number
2136247-12-4
Product Name Alternative
Cancer, E1Enzyme, E1/E2/E3 Enzyme, E1 Enzyme, E1 activating enzyme, E2 Enzyme, E2 conjugating enzyme, E2Enzyme, E3Enzyme, E3 ligating enzyme, E3 Enzyme, leukemia, MDM-2/p53, Mdm2, MD 224, MD224, MD-224, Inhibitor, inhibit, RS4;11, PROTACs, PROTAC, Ubiquitin ligase, Ubiquitin conjugating enzyme, Ubiquitin activating enzyme
Field of Research
Cell Biology, Pharmacology & Drug Discovery, Protein Biochemistry
Purity
99.07% (May vary between batches)
Solubility
DMSO:150 mg/mL (168.58 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:5 mg/mL (5.62 mM)
Smiles
O=C1[C@@]2 ([C@]3 (N[C@@H] (C (NC4=CC=C (C (NCCCC#CC5=C6C (C (=O) N (C6) C7C (=O) NC (=O) CC7) =CC=C5) =O) C=C4) =O) [C@@H]2C8=C (F) C (Cl) =CC=C8) CCCCC3) C=9C (N1) =CC (Cl) =CC9
Molecular Formula
C48H43Cl2FN6O6
Molecular Weight
889.8
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3'R,4'S,5'R)-6''-Chloro-4'-(3-chloro-2-fluorophenyl)-N-(4-((5-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)pent-4-yn-1-yl)carbamoyl)phenyl)-2''-oxodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indoline]-5'-carboxamide
CAS Number2136247-12-4
PubChem CID131986956
Molecular FormulaC48H43Cl2FN6O6
Molecular Weight889.8
XLogP5.9
Topological Polar Surface Area166
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count63
Formal Charge0
Complexity1880
SMILES
C1CCC2(CC1)[C@@]3([C@H]([C@@H](N2)C(=O)NC4=CC=C(C=C4)C(=O)NCCCC#CC5=C6CN(C(=O)C6=CC=C5)C7CCC(=O)NC7=O)C8=C(C(=CC=C8)Cl)F)C9=C(C=C(C=C9)Cl)NC3=O
InChI
InChI=1S/C48H43Cl2FN6O6/c49-29-16-19-34-36(25-29)54-46(63)48(34)39(32-12-8-13-35(50)40(32)51)41(56-47(48)22-4-2-5-23-47)44(61)53-30-17-14-28(15-18-30)42(59)52-24-6-1-3-9-27-10-7-11-31-33(27)26-57(45(31)62)37-20-21-38(58)55-43(37)60/h7-8,10-19,25,37,39,41,56H,1-2,4-6,20-24,26H2,(H,52,59)(H,53,61)(H,54,63)(H,55,58,60)/t37?,39-,41+,48+/m0/s1
InChIKey
ZLGNYFOIDAVMHY-MPKOGUQCSA-N
Chemical Structure
2D Structure
2D structure of (3'R,4'S,5'R)-6''-Chloro-4'-(3-chloro-2-fluorophenyl)-N-(4-((5-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)pent-4-yn-1-yl)carbamoyl)phenyl)-2''-oxodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indoline]-5'-carboxamide
CAS: 2136247-12-4
CID: 131986956
Formula: C48H43Cl2FN6O6
MW: 889.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight889.8
XLogP35.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass888.2605167
Monoisotopic Mass888.2605167
Topological Polar Surface Area166 Ų
Heavy Atom Count63
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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