General Information of the Compound
| Compound ID |
CP0966245
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| Compound Name |
(S)-N1-((5S,8S,11S,17S,20S,23S)-11-((1H-imidazol-5-yl)methyl)-5-carbamoyl-24-(1H-indol-3-yl)-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazatetracosan-23-yl)-2-((6S,9R,15R)-9-((acetamidomethylthio)methyl)-6-(hydroxymethyl)-2,15-dimethyl-4,7,10,13,16-pentaoxo-20,23-dioxa-2,5,8,11,14,17-hexaazapentacosanamido)pentanediamide
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| Structure |
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| Formula |
C67H106N20O19S2
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| Molecular Weight |
1559.84
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)COCCOCCNC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C)C(C)C)C(N)=O
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| InChI |
InChI=1S/C67H106N20O19S2/c1-36(2)23-47(64(101)82-45(58(69)95)17-22-107-10)83-65(102)49(25-42-27-70-34-75-42)80-54(92)29-74-67(104)57(37(3)4)86-60(97)39(6)78-63(100)48(24-41-26-72-44-14-12-11-13-43(41)44)84-62(99)46(15-16-52(68)90)79-56(94)32-106-21-20-105-19-18-71-59(96)38(5)77-53(91)28-73-61(98)51(33-108-35-76-40(7)89)85-66(103)50(31-88)81-55(93)30-87(8)9/h11-14,26-27,34,36-39,45-51,57,72,88H,15-25,28-33,35H2,1-10H3,(H2,68,90)(H2,69,95)(H,70,75)(H,71,96)(H,73,98)(H,74,104)(H,76,89)(H,77,91)(H,78,100)(H,79,94)(H,80,92)(H,81,93)(H,82,101)(H,83,102)(H,84,99)(H,85,103)(H,86,97)/t38-,39+,45+,46+,47+,48+,49+,50+,51+,57+/m1/s1
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| InChIKey |
VACLGBZIQYYHTN-SKSPYRBASA-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