General Information of the Compound
| Compound ID |
CP0531336
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| Compound Name |
CHEMBL3741943
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| Formula |
C22H21ClN4O4S
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| Molecular Weight |
472.954
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| Canonical SMILES |
OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1
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| InChI |
InChI=1S/C22H21ClN4O4S/c23-16-3-1-2-13(10-16)11-19-26-27-22(32-19)25-20(28)15-6-9-18(24-12-15)31-17-7-4-14(5-8-17)21(29)30/h1-3,6,9-10,12,14,17H,4-5,7-8,11H2,(H,29,30)(H,25,27,28)/t14-,17+
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| InChIKey |
FYURORIRXUZVNB-KDYLLFBJSA-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