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CST530

CAT: 0804-HY-150825-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-150825-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CST530 is an inhibitor of apoptosis protein (IAP) antagonist. CST530 is an IAP-type Ligands for E3 Ligase. CST530 binds to the BIR3 domain of IAP and interferes with its function, thereby promoting the ubiquitination and degradation of cIAP1. CST530 can be used to prepare PROTACs[1].
CAS Number
847137-53-5
UNSPSC
12352005
Target
IAP; Ligands for E3 Ligase
Related Pathways
Apoptosis; PROTAC
Field of Research
Cancer
Smiles
CN[C@H](C(N[C@@H](C1CCCCC1)C(N2C[C@H](C[C@H]2C(N[C@@H]3CCCC4=CC=CC=C43)=O)OC5=CC=CC=C5)=O)=O)C
Molecular Formula
C33H44N4O4
Molecular Weight
560.73
References & Citations
[1]Ng YLD, et al. Heterobifunctional Ligase Recruiters Enable pan-Degradation of Inhibitor of Apoptosis Proteins. J Med Chem. 2023 Apr 13;66 (7) :4703-4733.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CAS Number847137-53-5
PubChem CID11307508
IUPAC Name(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
Molecular FormulaC33H44N4O4
Molecular Weight560.7
XLogP5
Topological Polar Surface Area99.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity886
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H]3CCCC4=CC=CC=C34)OC5=CC=CC=C5)NC
InChI
InChI=1S/C33H44N4O4/c1-22(34-2)31(38)36-30(24-13-5-3-6-14-24)33(40)37-21-26(41-25-16-7-4-8-17-25)20-29(37)32(39)35-28-19-11-15-23-12-9-10-18-27(23)28/h4,7-10,12,16-18,22,24,26,28-30,34H,3,5-6,11,13-15,19-21H2,1-2H3,(H,35,39)(H,36,38)/t22-,26-,28+,29-,30-/m0/s1
InChIKey
GUOVHJVNYPRNQS-SHUILBLCSA-N
Chemical Structure
2D Structure
2D structure of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CAS: 847137-53-5
CID: 11307508
Formula: C33H44N4O4
MW: 560.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight560.7
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass560.33625590
Monoisotopic Mass560.33625590
Topological Polar Surface Area99.8 Ų
Heavy Atom Count41
Formal Charge0
Complexity886
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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