General Information of the Compound
| Compound ID |
CP0553907
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| Compound Name |
2-[2-[[[(4R,8S)-8-[(4-hydroxyphenyl)methyl]-6-oxo-1,2-dithia-5,9-diazacyclotridecane-4-carbonyl]amino]methyl]phenyl]acetic acid
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| Formula |
C26H33N3O5S2
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| Molecular Weight |
531.7
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| Canonical SMILES |
OC(=O)Cc1ccccc1CNC(=O)[C@@H]1CSSCCCCN[C@@H](Cc2ccc(O)cc2)CC(=O)N1
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| InChI |
InChI=1S/C26H33N3O5S2/c30-22-9-7-18(8-10-22)13-21-15-24(31)29-23(17-36-35-12-4-3-11-27-21)26(34)28-16-20-6-2-1-5-19(20)14-25(32)33/h1-2,5-10,21,23,27,30H,3-4,11-17H2,(H,28,34)(H,29,31)(H,32,33)/t21-,23-/m0/s1
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| InChIKey |
PQLKIXHAJNOYFQ-GMAHTHKFSA-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