General Information of the Compound
| Compound ID |
CP0902716
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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,15S)-9-((acetamidomethylthio)methyl)-15-(4-aminobutyl)-6-(hydroxymethyl)-2-methyl-4,7,10,13,16,25-hexaoxo-20,23-dioxa-2,5,8,11,14,17,26-heptaazaoctacosanamido)pentanediamide
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| Structure |
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| Formula |
C72H116N22O20S2
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| Molecular Weight |
1673.988
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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)[C@H](CCCCN)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/C72H116N22O20S2/c1-40(2)26-51(69(109)89-48(63(75)103)19-25-115-9)90-70(110)53(28-45-30-76-38-82-45)87-59(100)33-81-72(112)62(41(3)4)93-64(104)42(5)84-68(108)52(27-44-29-78-47-15-11-10-14-46(44)47)91-67(107)50(17-18-56(74)97)86-57(98)31-79-61(102)36-114-24-23-113-22-21-77-65(105)49(16-12-13-20-73)85-58(99)32-80-66(106)55(37-116-39-83-43(6)96)92-71(111)54(35-95)88-60(101)34-94(7)8/h10-11,14-15,29-30,38,40-42,48-55,62,78,95H,12-13,16-28,31-37,39,73H2,1-9H3,(H2,74,97)(H2,75,103)(H,76,82)(H,77,105)(H,79,102)(H,80,106)(H,81,112)(H,83,96)(H,84,108)(H,85,99)(H,86,98)(H,87,100)(H,88,101)(H,89,109)(H,90,110)(H,91,107)(H,92,111)(H,93,104)/t42-,48-,49-,50-,51-,52-,53-,54-,55-,62-/m0/s1
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| InChIKey |
HGILZPUMYSVVPV-YQDKXJQMSA-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