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TD-802

CAT: 0931-T74520-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74520-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2760703-21-5
Target
PROTACs, Androgen Receptor, Others
Related Pathways
Others, Endocrinology/Hormones, PROTAC
Bioactivity
TD-802 (Compound 33c), an androgen receptor (AR) PROTAC degrader, exhibits strong microsomal stability and demonstrates potent antitumor efficacy in vivo, making it suitable for research on metastatic castration-resistant prostate cancer [1].
Smiles
CC1(C)[C@H](NC(=O)c2ccc(cc2)N2CCN(CC2)C2CC3(C2)CCN(CC3)C(=O)C2CCN(CC2)c2ccc3nnn(C4CCC(=O)NC4=O)c(=O)c3c2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1
Molecular Formula
C52H61ClN10O6
Molecular Weight
957.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide
CAS Number2760703-21-5
PubChem CID162664800
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide
Molecular FormulaC52H61ClN10O6
Molecular Weight957.6
XLogP7.2
Topological Polar Surface Area183
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count69
Formal Charge0
Complexity2020
SMILES
CC1(C(C(C1OC2=CC(=C(C=C2)C#N)Cl)(C)C)NC(=O)C3=CC=C(C=C3)N4CCN(CC4)C5CC6(C5)CCN(CC6)C(=O)C7CCN(CC7)C8=CC9=C(C=C8)N=NN(C9=O)C1CCC(=O)NC1=O)C
InChI
InChI=1S/C52H61ClN10O6/c1-50(2)48(51(3,4)49(50)69-38-11-7-34(31-54)40(53)28-38)56-44(65)32-5-8-35(9-6-32)60-23-25-61(26-24-60)37-29-52(30-37)17-21-62(22-18-52)46(67)33-15-19-59(20-16-33)36-10-12-41-39(27-36)47(68)63(58-57-41)42-13-14-43(64)55-45(42)66/h5-12,27-28,33,37,42,48-49H,13-26,29-30H2,1-4H3,(H,56,65)(H,55,64,66)
InChIKey
DWMRQCSGBKQGKE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[7-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]benzamide
CAS: 2760703-21-5
CID: 162664800
Formula: C52H61ClN10O6
MW: 957.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight957.6
XLogP37.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass956.4464074
Monoisotopic Mass956.4464074
Topological Polar Surface Area183 Ų
Heavy Atom Count69
Formal Charge0
Complexity2020
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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