KT-333   Click here for help

GtoPdb Ligand ID: 13369

Compound class: Synthetic organic
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
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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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
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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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
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Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel