General Information of the Compound
| Compound ID |
CP0851243
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| Compound Name |
2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-20-(3-chlorobenzyl)-27-hydroxy-3-((R)-1-hydroxyethyl)-1,4,12,15,18,21,24-heptaoxohexacosahydropyrrolo[2,1-j][1,2,5,8,11,14,17,20,23]dithiaheptaazacyclohexacosin-14-yl)acetic acid
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| Structure |
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| Formula |
C32H44ClN9O12S2
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| Molecular Weight |
846.342
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC1=O
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| InChI |
InChI=1S/C32H44ClN9O12S2/c1-14(43)26-32(54)40-21(27(35)49)13-56-55-12-18(34)28(50)39-20(8-25(47)48)30(52)36-9-23(45)38-19(6-15-3-2-4-16(33)5-15)29(51)37-10-24(46)42-11-17(44)7-22(42)31(53)41-26/h2-5,14,17-22,26,43-44H,6-13,34H2,1H3,(H2,35,49)(H,36,52)(H,37,51)(H,38,45)(H,39,50)(H,40,54)(H,41,53)(H,47,48)/t14-,17-,18+,19+,20-,21+,22+,26+/m1/s1
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| InChIKey |
IRMVDKNLFHPSQA-TUEVVBJVSA-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