Synonyms: CFT-1946
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.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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20
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Hydrogen bond donors
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3
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Rotatable bonds
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12
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Topological polar surface area
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241.5
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Molecular weight
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958
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XLogP
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0.77
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No. Lipinski's rules broken
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3
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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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
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Isomeric SMILES
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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
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InChI
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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
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InChI Key
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OCDRMYDQTIPVOI-HHHXNRCGSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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