General Information of the Compound
| Compound ID |
CP0634525
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| Compound Name |
4-(2-chloro-5-(2-methyl-1-oxo-1-(4-(trifluoromethyl)-6H-thiazolo[5,4-e]indazol-2-ylamino)propan-2-ylamino)benzamido)butanoic acid
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| Structure |
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| Formula |
C24H22ClF3N6O4S
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| Molecular Weight |
582.992
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| Canonical SMILES |
CC(C)(Nc1ccc(Cl)c(C(=O)NCCCC(=O)O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
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| InChI |
InChI=1S/C24H22ClF3N6O4S/c1-23(2,33-11-5-6-15(25)12(8-11)20(37)29-7-3-4-17(35)36)21(38)32-22-31-18-14(24(26,27)28)9-16-13(10-30-34-16)19(18)39-22/h5-6,8-10,33H,3-4,7H2,1-2H3,(H,29,37)(H,30,34)(H,35,36)(H,31,32,38)
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| InChIKey |
YWKCCOXVWMNFSF-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00980, Aurora kinase A
Protein ID: PT02377, Beta-adrenergic receptor kinase 1