Comment: The chemical structure for tambiciclib was obtained from proposed INN list 130 (Feb. 2024), in which the compound is described as a cyclin-dependent kinase inhibitor with proposed antineoplastic action.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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3
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Rotatable bonds
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10
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Topological polar surface area
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108.93
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Molecular weight
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519.1
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XLogP
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1.79
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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C[C@H](COC)N[C@@H]1CC[C@H](CC1)NC2=CC(=C(C=N2)Cl)C3=CSC(=N3)NCC4(CCOCC4)[N+]#[C-]
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Isomeric SMILES
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COC[C@@H](C)N[C@H]1CC[C@@H](CC1)NC2=NC=C(Cl)C(=C2)C3=CSC(NCC4(CCOCC4)[N+]#[C-])=N3
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InChI
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InChI=1S/C25H35ClN6O2S/c1-17(14-33-3)30-18-4-6-19(7-5-18)31-23-12-20(21(26)13-28-23)22-15-35-24(32-22)29-16-25(27-2)8-10-34-11-9-25/h12-13,15,17-19,30H,4-11,14,16H2,1,3H3,(H,28,31)(H,29,32)/t17-,18-,19-/m1/s1
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InChI Key
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DXJBWDPSPSWODA-GUDVDZBRSA-N
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