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ITRI-90

CAT: 0013-GTR19277119-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277119-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ITRI-90 is an orally active androgen receptor (AR) PROTAC degrader. It effectively degrades full-length AR (AR-FL) and its splice variant AR-V7 proteins via the ubiquitin-proteasome system, thereby inhibiting AR transcriptional activity and its target gene expression. This compound significantly suppresses the proliferation of prostate cancer cells, including those resistant to Enzalutamide, and induces apoptosis. ITRI-90 demonstrates favorable pharmacokinetic properties and exhibits strong antitumor efficacy in vivo, making it valuable for prostate cancer research.
CAS Number
2798907-16-9
Smiles
C (F) (F) (F) C=1N2C (CCC (=N2) N3CCC (CC3) C4=CC=C (OCCCCOCC (N[C@H] (C (=O) N5[C@H] (C (NCC6=CC=C (C=C6) C7=C (C) N=CS7) =O) C[C@H] (O) C5) C (C) (C) C) =O) C=C4) =NN1
Molecular Formula
C45H56F3N9O6S
Molecular Weight
908.06
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS Number2798907-16-9
PubChem CID164518258
IUPAC Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC45H56F3N9O6S
Molecular Weight908.0
XLogP5.1
Topological Polar Surface Area205
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Heavy Atom Count64
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)COCCCCOC4=CC=C(C=C4)C5CCN(CC5)C6=NN7C(=NN=C7C(F)(F)F)CC6)O
InChI
InChI=1S/C45H56F3N9O6S/c1-28-39(64-27-50-28)32-9-7-29(8-10-32)24-49-41(60)35-23-33(58)25-56(35)42(61)40(44(2,3)4)51-38(59)26-62-21-5-6-22-63-34-13-11-30(12-14-34)31-17-19-55(20-18-31)37-16-15-36-52-53-43(45(46,47)48)57(36)54-37/h7-14,27,31,33,35,40,58H,5-6,15-26H2,1-4H3,(H,49,60)(H,51,59)/t33-,35-,40+/m0/s1
InChIKey
BLWSMGOTKQNWIF-ILOPYHIUSA-N
Chemical Structure
2D Structure
2D structure of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS: 2798907-16-9
CID: 164518258
Formula: C45H56F3N9O6S
MW: 908.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight908.0
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Exact Mass907.40263620
Monoisotopic Mass907.40263620
Topological Polar Surface Area205 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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