KT-333

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Ligands
KT-333

GtoPdb Ligand ID: 13369

Comment: KT-333 is a VHL-based STAT3 PROTAC degrader. STAT3 is a transcriptional regulator whose activity has been associated with the development of cancers, and to inflammatory and autoimmune diseases. The structure of the molecule presented here was obtained from Drug Hunter (April 2024). This chemical structure is closely related to STAT3 degrader I-241 in Kymera patent US11485750B1 which has additional specified stereo centers [1]. We await formal disclosure of KT-333's structure in peer-reviewed literature (May 2024).

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	24
Hydrogen bond donors	9
Rotatable bonds	29
Topological polar surface area	383.98
Molecular weight	1257.78
XLogP	-0.6
No. Lipinski's rules broken	4

SMILES / InChI / InChIKey

Canonical SMILES	C[C@@H](C1=CC=C(C=C1)C2=C(C)N=CS2)NC(=O)C3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCC4=CC=CC(=C4Cl)OC[C@H](CCC(=O)N)NC(=O)C5CC[C@@H]6CCN(C[C@@H](C(=O)N65)NC(=O)C7=CC8=C(C=CC(=C8)C(=O)P(=O)(O)O)N7)C(=O)C)O
Isomeric SMILES	C[C@H](NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCC2=C(Cl)C(OC[C@H](CCC(N)=O)NC(=O)C3CC[C@@H]4CCN(C[C@H](NC(=O)C5=CC6=C(N5)C=CC(=C6)C(=O)P(O)(O)=O)C(=O)N34)C(C)=O)=CC=C2)C(C)(C)C)C7=CC=C(C=C7)C8=C(C)N=CS8
InChI	InChI=1S/C60H74ClN10O14PS/c1-32(35-13-15-37(16-14-35)52-33(2)63-31-87-52)64-56(78)47-27-42(73)28-70(47)58(80)53(60(4,5)6)68-50(75)12-8-10-36-9-7-11-48(51(36)61)85-30-40(18-22-49(62)74)65-55(77)46-21-19-41-23-24-69(34(3)72)29-45(57(79)71(41)46)67-54(76)44-26-39-25-38(17-20-43(39)66-44)59(81)86(82,83)84/h7,9,11,13-17,20,25-26,31-32,40-42,45-47,53,66,73H,8,10,12,18-19,21-24,27-30H2,1-6H3,(H2,62,74)(H,64,78)(H,65,77)(H,67,76)(H,68,75)(H2,82,83,84)/t32-,40-,41+,42+,45-,46?,47?,53+/m0/s1
InChI Key	OANZCHOMQTZJOO-GKGQXZCKSA-N