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PROTAC RAR Degrader-1

CAT: 0931-T18635-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T18635-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1351169-27-1
Target
SNIPERs, PROTACs, Retinoid Receptor
Related Pathways
PROTAC, Metabolism
Bioactivity
PROTAC RAR Degrader-1, an RAR degrader, consists of a cIAP1 ligand binding group, a linker, and an RAR ligand binding group. It achieves maximal RAR degradation at a concentration of 30 μM in HT1080 cells. Degradation inducers that utilize cIAP1 are known as specific and non-genetic IAP-dependent protein erasers (SNIPERs) [1].
Smiles
O(CCCNC(COCCOCCOCCNC([C@@H](NC([C@H]([C@@H](CC1=CC=CC=C1)N)O)=O)CC(C)C)=O)=O)C2=C(C(O)=O)C=CC(/C=C/C(=O)C3=CC(C(C)(C)C)=CC(C(C)(C)C)=C3)=C2
Molecular Formula
C51H72N4O11
Molecular Weight
917.14
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC RAR Degrader-1
CAS Number1351169-27-1
PubChem CID54764325
IUPAC Name2-[3-[[2-[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
Molecular FormulaC51H72N4O11
Molecular Weight917.1
XLogP4.4
Topological Polar Surface Area225
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count30
Heavy Atom Count66
Formal Charge0
Complexity1480
SMILES
CC(C)C[C@@H](C(=O)NCCOCCOCCOCC(=O)NCCCOC1=C(C=CC(=C1)/C=C/C(=O)C2=CC(=CC(=C2)C(C)(C)C)C(C)(C)C)C(=O)O)NC(=O)[C@H]([C@@H](CC3=CC=CC=C3)N)O
InChI
InChI=1S/C51H72N4O11/c1-34(2)27-42(55-48(60)46(58)41(52)28-35-13-10-9-11-14-35)47(59)54-20-22-63-23-24-64-25-26-65-33-45(57)53-19-12-21-66-44-29-36(15-17-40(44)49(61)62)16-18-43(56)37-30-38(50(3,4)5)32-39(31-37)51(6,7)8/h9-11,13-18,29-32,34,41-42,46,58H,12,19-28,33,52H2,1-8H3,(H,53,57)(H,54,59)(H,55,60)(H,61,62)/b18-16+/t41-,42+,46+/m1/s1
InChIKey
ZAOSGDCLGNWLSI-ACALULJJSA-N
Chemical Structure
2D Structure
2D structure of PROTAC RAR Degrader-1
CAS: 1351169-27-1
CID: 54764325
Formula: C51H72N4O11
MW: 917.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight917.1
XLogP34.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count30
Exact Mass916.51975913
Monoisotopic Mass916.51975913
Topological Polar Surface Area225 Ų
Heavy Atom Count66
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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