General Information of the Compound
| Compound ID |
CP0699584
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| Compound Name |
3-(1-Cyano-1-methylethyl)-N-[3-({2-[(cyclopropylcarbonyl)-amino]-7-(hydroxymethyl)-1,3-benzothiazol-6-yl}oxy)phenyl]-benzamide
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| Structure |
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| Formula |
C29H26N4O4S
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| Molecular Weight |
526.618
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| Canonical SMILES |
CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3CO)c2)c1
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| InChI |
InChI=1S/C29H26N4O4S/c1-29(2,16-30)19-6-3-5-18(13-19)27(36)31-20-7-4-8-21(14-20)37-24-12-11-23-25(22(24)15-34)38-28(32-23)33-26(35)17-9-10-17/h3-8,11-14,17,34H,9-10,15H2,1-2H3,(H,31,36)(H,32,33,35)
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| InChIKey |
WBVMCGIRDDFDDN-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