Synonyms: example 1 [US10092556B2] | TAS-119 | TAS119 | VIC1911
Comment: VIC 1911 (formerly TAS 119) is an oral, small molecule Aurora kinase A-selective inhibitor. It is being progressed by Vitrac Therapeutics for anti-cancer potential.
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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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7
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Topological polar surface area
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111.21
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Molecular weight
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505.11
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XLogP
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4.64
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No. Lipinski's rules broken
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0
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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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OC(=O)C1(CCN(CC1)C(=O)c1cccc(c1Cl)Cl)Cc1ccc(c(n1)Nc1n[nH]c(c1)C)F
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Isomeric SMILES
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Cc1cc(n[nH]1)Nc1c(ccc(n1)CC1(CCN(CC1)C(=O)c1c(c(ccc1)Cl)Cl)C(=O)O)F
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InChI
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InChI=1S/C23H22Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(26)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)25/h2-6,11H,7-10,12H2,1H3,(H,33,34)(H2,27,28,29,30)
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InChI Key
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PLAVWQHGBMTMFR-UHFFFAOYSA-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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