General Information of the Compound
| Compound ID |
CP0961133
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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-(3-guanidinopropyl)-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 |
C72H116N24O20S2
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| Molecular Weight |
1702.002
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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](CCCNC(=N)N)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/C72H116N24O20S2/c1-39(2)25-50(68(111)91-47(62(74)105)18-24-117-9)92-69(112)52(27-44-29-77-37-84-44)89-58(102)32-83-71(114)61(40(3)4)95-63(106)41(5)86-67(110)51(26-43-28-80-46-14-11-10-13-45(43)46)93-66(109)49(16-17-55(73)99)88-56(100)30-81-60(104)35-116-23-22-115-21-20-78-64(107)48(15-12-19-79-72(75)76)87-57(101)31-82-65(108)54(36-118-38-85-42(6)98)94-70(113)53(34-97)90-59(103)33-96(7)8/h10-11,13-14,28-29,37,39-41,47-54,61,80,97H,12,15-27,30-36,38H2,1-9H3,(H2,73,99)(H2,74,105)(H,77,84)(H,78,107)(H,81,104)(H,82,108)(H,83,114)(H,85,98)(H,86,110)(H,87,101)(H,88,100)(H,89,102)(H,90,103)(H,91,111)(H,92,112)(H,93,109)(H,94,113)(H,95,106)(H4,75,76,79)/t41-,47-,48-,49-,50-,51-,52-,53-,54-,61-/m0/s1
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| InChIKey |
OLWRCGDCAXGGQV-QIMUIKSYSA-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