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CIAP1 Ligand-Linker Conjugates 12

CAT: 0013-GTR19225590-01Size: 100 mgDry Ice: NoHazardous: No
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Description
CIAP1 Ligand-Linker Conjugates 12 is a bifunctional compound consisting of an IAP-targeting ligand connected to a PROTAC linker. It serves as a key intermediate for constructing SNIPERs (Specific and Non-genetic IAP-dependent Protein ERasers), which are used in vitro and in vivo to induce targeted protein degradation for cancer research.
CAS Number
2095244-52-1
Field of Research
Pharmacology & Drug Discovery
Smiles
C ([C@@H] (NC ([C@@H] (N (C (OC (C) (C) C) =O) C) C) =O) C1CCCCC1) (=O) N2[C@@] (CCC2) (C3=NC (C (=O) C4=CC (OCCOCCOCCOCCOS (=O) (=O) C5=CC=C (C) C=C5) =CC=C4) =CS3) [H]
Molecular Formula
C46H64N4O12S2
Molecular Weight
929.15
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

cIAP1 Ligand-Linker Conjugates 12
CAS Number2095244-52-1
PubChem CID138911368
IUPAC Name2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
Molecular FormulaC46H64N4O12S2
Molecular Weight929.2
XLogP6.4
Topological Polar Surface Area226
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count25
Heavy Atom Count64
Formal Charge0
Complexity1580
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCOC2=CC=CC(=C2)C(=O)C3=CSC(=N3)[C@@H]4CCCN4C(=O)[C@H](C5CCCCC5)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C46H64N4O12S2/c1-32-17-19-37(20-18-32)64(55,56)61-29-27-59-25-23-57-22-24-58-26-28-60-36-15-10-14-35(30-36)41(51)38-31-63-43(47-38)39-16-11-21-50(39)44(53)40(34-12-8-7-9-13-34)48-42(52)33(2)49(6)45(54)62-46(3,4)5/h10,14-15,17-20,30-31,33-34,39-40H,7-9,11-13,16,21-29H2,1-6H3,(H,48,52)/t33-,39-,40-/m0/s1
InChIKey
SVNXSNSRSRYQDI-IIYGVWAWSA-N
Chemical Structure
2D Structure
2D structure of cIAP1 Ligand-Linker Conjugates 12
CAS: 2095244-52-1
CID: 138911368
Formula: C46H64N4O12S2
MW: 929.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight929.2
XLogP36.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count25
Exact Mass928.39621584
Monoisotopic Mass928.39621584
Topological Polar Surface Area226 Ų
Heavy Atom Count64
Formal Charge0
Complexity1580
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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