General Information of the Compound
| Compound ID |
CP0850914
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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)-9-((acetamidomethylthio)methyl)-6-(hydroxymethyl)-2-methyl-4,7,10,13,22,31-hexaoxo-17,20,26,29-tetraoxa-2,5,8,11,14,23,32-heptaazatetratriacontanamido)pentanediamide
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| Structure |
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| Formula |
C72H115N21O22S2
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| Molecular Weight |
1690.971
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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)CNC(=O)COCCOCCNC(=O)COCCOCCNC(=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/C72H115N21O22S2/c1-41(2)26-51(69(108)88-49(64(74)103)16-25-116-9)89-70(109)53(28-46-30-75-39-82-46)86-59(99)33-81-72(111)63(42(3)4)92-65(104)43(5)84-68(107)52(27-45-29-78-48-13-11-10-12-47(45)48)90-67(106)50(14-15-56(73)96)85-58(98)32-79-62(102)37-115-24-22-113-20-18-77-61(101)36-114-23-21-112-19-17-76-57(97)31-80-66(105)55(38-117-40-83-44(6)95)91-71(110)54(35-94)87-60(100)34-93(7)8/h10-13,29-30,39,41-43,49-55,63,78,94H,14-28,31-38,40H2,1-9H3,(H2,73,96)(H2,74,103)(H,75,82)(H,76,97)(H,77,101)(H,79,102)(H,80,105)(H,81,111)(H,83,95)(H,84,107)(H,85,98)(H,86,99)(H,87,100)(H,88,108)(H,89,109)(H,90,106)(H,91,110)(H,92,104)/t43-,49-,50-,51-,52-,53-,54-,55-,63-/m0/s1
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| InChIKey |
FMWJTIDTHDJCOK-RITIOPCCSA-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