General Information of the Compound
| Compound ID |
CP0066971
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| Compound Name |
(6S,9S,12S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide
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| Structure |
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| Formula |
C28H37N5O5S2
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| Molecular Weight |
587.768
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| Canonical SMILES |
CC1(C)SCCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(N)=O
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| InChI |
InChI=1S/C28H37N5O5S2/c1-28(2)23(24(30)35)33-26(37)21(15-17-6-4-3-5-7-17)31-27(38)22(16-39-12-13-40-28)32-25(36)20(29)14-18-8-10-19(34)11-9-18/h3-11,20-23,34H,12-16,29H2,1-2H3,(H2,30,35)(H,31,38)(H,32,36)(H,33,37)/t20-,21-,22+,23-/m0/s1
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| InChIKey |
LPNIKGPUPANXLO-GPJHCHHRSA-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