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PROTAC-I

CAT: 0931-T34168-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T34168-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1448189-04-5
Target
Others
Related Pathways
Others
Bioactivity
PROTAC-I targets steroid hormone receptors for ubiquitination and degradation.
Smiles
C(CCCOCCOCCOCCOCC(N[C@H](C(=O)N1[C@H](C(NCC2=CC=C(C=C2)C3=C(C)N=CS3)=O)C[C@@H](O)C1)C(C)(C)C)=O)[C@H]4[C@@]5([C@@](C=6C(C4)=CC(O)=CC6)(CC[C@@]7(C)[C@]5(CC[C@@H]7O)[H])[H])[H]
Molecular Formula
C52H74N4O10S
Molecular Weight
947.23
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Protac-I
CAS Number1448189-04-5
PubChem CID117719853
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC52H74N4O10S
Molecular Weight947.2
XLogP6.4
Topological Polar Surface Area217
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count23
Heavy Atom Count67
Formal Charge0
Complexity1580
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCCC[C@@H]4CC5=C(C=CC(=C5)O)[C@@H]6[C@@H]4[C@@H]7CC[C@@H]([C@]7(CC6)C)O)O
InChI
InChI=1S/C52H74N4O10S/c1-33-47(67-32-54-33)35-11-9-34(10-12-35)29-53-49(61)43-28-39(58)30-56(43)50(62)48(51(2,3)4)55-45(60)31-66-25-24-65-23-22-64-21-20-63-19-7-6-8-36-26-37-27-38(57)13-14-40(37)41-17-18-52(5)42(46(36)41)15-16-44(52)59/h9-14,27,32,36,39,41-44,46,48,57-59H,6-8,15-26,28-31H2,1-5H3,(H,53,61)(H,55,60)/t36-,39-,41-,42+,43+,44+,46-,48-,52+/m1/s1
InChIKey
AMIXLHOERNJPME-NFKZCJKKSA-N
Chemical Structure
2D Structure
2D structure of Protac-I
CAS: 1448189-04-5
CID: 117719853
Formula: C52H74N4O10S
MW: 947.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight947.2
XLogP36.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count23
Exact Mass946.51256574
Monoisotopic Mass946.51256574
Topological Polar Surface Area217 Ų
Heavy Atom Count67
Formal Charge0
Complexity1580
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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