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AZD5582

CAT: 0957-S7362-01Size: 5 mgDry Ice: YesHazardous: No
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CAT#:0957-S7362-01Size:5 mg
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Description
AZD5582, a novel small-molecule IAP inhibitor, binds potently to the BIR3 domains of cIAP1, cIAP2, and XIAP with IC50 values of 15, 21, and 15
CAS Number
1258392-53-8
Target
IAP
Activity
Apoptosis
Molecular Formula
C58H78N8O8
Storage Conditions
2 years -80 in solvent

Chemical Information

Azd5582
CAS Number1258392-53-8
PubChem CID49847690
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
Molecular FormulaC58H78N8O8
Molecular Weight1015.3
XLogP5.9
Topological Polar Surface Area200
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Heavy Atom Count74
Formal Charge0
Complexity1950
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)OCC#CC#CCO[C@@H]5CC6=CC=CC=C6[C@@H]5NC(=O)[C@@H]7CCCN7C(=O)[C@H](C8CCCCC8)NC(=O)[C@H](C)NC)NC
InChI
InChI=1S/C58H78N8O8/c1-37(59-3)53(67)61-49(39-21-9-7-10-22-39)57(71)65-31-19-29-45(65)55(69)63-51-43-27-15-13-25-41(43)35-47(51)73-33-17-5-6-18-34-74-48-36-42-26-14-16-28-44(42)52(48)64-56(70)46-30-20-32-66(46)58(72)50(40-23-11-8-12-24-40)62-54(68)38(2)60-4/h13-16,25-28,37-40,45-52,59-60H,7-12,19-24,29-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t37-,38-,45-,46-,47+,48+,49-,50-,51-,52-/m0/s1
InChIKey
WLMCRYCCYXHPQF-ZVMUOSSASA-N
Chemical Structure
2D Structure
2D structure of Azd5582
CAS: 1258392-53-8
CID: 49847690
Formula: C58H78N8O8
MW: 1015.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1015.3
XLogP35.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Exact Mass1014.59426148
Monoisotopic Mass1014.59426148
Topological Polar Surface Area200 Ų
Heavy Atom Count74
Formal Charge0
Complexity1950
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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