CFT1946   Click here for help

GtoPdb Ligand ID: 12623

Synonyms: CFT-1946
Compound class: Synthetic organic
Comment: CFT1946 is an orally bioavailable, mutant-seelctive BRAFV600X PROTAC type degrader, that was developed for anti-tumour potential. It uses a cereblon (CRBN)-binding moiety to engage the E3 ubiquitin ligase system. The chemical structure was disclosed during the 'First Disclosures of New Drug Candidates' session at the April 2023 (Orlando) meeting of the AACR.
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 20
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 241.5
Molecular weight 958
XLogP 0.77
No. Lipinski's rules broken 3
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 CCN(C)S(=O)(=O)NC1=CC=C(C(=C1C#N)OC2=CC3=C(C=C2)N=CN([C@@H]4CC5(CCN(CC5)C(=O)CC6(CCN(CC6)C7=CC8=C(C=C7F)C(=NN8C)N9CCC(=O)NC9=O)O)OC4)C3=O)F
Isomeric SMILES CCN(C)S(=O)(=O)NC1=CC=C(F)C(OC2=CC3=C(C=C2)N=CN([C@H]4COC5(C4)CCN(CC5)C(=O)CC6(O)CCN(CC6)C7=CC8=C(C=C7F)C(=NN8C)N9CCC(=O)NC9=O)C3=O)=C1C#N
InChI InChI=1S/C45H49F2N11O9S/c1-4-53(2)68(64,65)52-35-8-6-32(46)40(31(35)24-48)67-28-5-7-34-29(19-28)42(61)58(26-49-34)27-22-45(66-25-27)12-17-56(18-13-45)39(60)23-44(63)10-15-55(16-11-44)37-21-36-30(20-33(37)47)41(51-54(36)3)57-14-9-38(59)50-43(57)62/h5-8,19-21,26-27,52,63H,4,9-18,22-23,25H2,1-3H3,(H,50,59,62)/t27-/m1/s1
InChI Key OCDRMYDQTIPVOI-HHHXNRCGSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
IUPAC Name Click here for help
(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-4-hydroxypiperidin-4-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane
Synonyms Click here for help
CFT-1946
Database Links Click here for help
GtoPdb PubChem SID 479821413
PubChem CID 166168413
Search Google for chemical match using the InChIKey OCDRMYDQTIPVOI-HHHXNRCGSA-N
Search Google for chemicals with the same backbone OCDRMYDQTIPVOI
UniChem Compound Search for chemical match using the InChIKey OCDRMYDQTIPVOI-HHHXNRCGSA-N
UniChem Connectivity Search for chemical match using the InChIKey OCDRMYDQTIPVOI-HHHXNRCGSA-N