Comment: RMC-6291 is a tri-complex KRASG12C(ON) inhibitor, that was developed for anti-tumour potential. It inhibits active, GTP-bound RAS. The chemical structure was disclosed during the 'First Disclosures of New Drug Candidates' session at the April 2023 meeting of the AACR in Orlando.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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17
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Hydrogen bond donors
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2
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Rotatable bonds
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13
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Topological polar surface area
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168.9
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Molecular weight
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1012.26
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XLogP
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5.49
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No. Lipinski's rules broken
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3
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCN1C2=CC=C3C=C2C(=C1C4=C([C@H](C)OC)N=CC=C4)CC(C)(C)COC(=O)[C@@H]5CCCN(C(=O)[C@@H](C[C@H]6CN3CCO6)NC(=O)[C@H](C(C)C)N(C)C(=O)C7(CCN(CC7)C(=O)C#CC(C)(C)N(C)C)F)N5
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Isomeric SMILES
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CCN1C2=C3C=C(C=C2)N4CCO[C@H](C4)C[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C5(F)CCN(CC5)C(=O)C#CC(C)(C)N(C)C)C(=O)N6CCC[C@H](N6)C(=O)OCC(C)(C)CC3=C1C7=C(N=CC=C7)[C@H](C)OC
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InChI
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InChI=1S/C55H78FN9O8/c1-13-64-44-19-18-37-30-40(44)41(48(64)39-16-14-24-57-46(39)36(4)71-12)32-53(5,6)34-73-51(69)42-17-15-25-65(59-42)50(68)43(31-38-33-63(37)28-29-72-38)58-49(67)47(35(2)3)61(11)52(70)55(56)22-26-62(27-23-55)45(66)20-21-54(7,8)60(9)10/h14,16,18-19,24,30,35-36,38,42-43,47,59H,13,15,17,22-23,25-29,31-34H2,1-12H3,(H,58,67)/t36-,38-,42-,43+,47-/m0/s1
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InChI Key
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HJNFYLSFWYRSHS-JVFAQLKDSA-N
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