General Information of the Compound
| Compound ID |
CP0961137
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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-pentaoxo-17,20,26,29-tetraoxa-2,5,8,11,14,23-hexaazahentriacontanamido)pentanediamide
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| Structure |
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| Formula |
C70H112N20O21S2
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| Molecular Weight |
1633.919
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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)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/C70H112N20O21S2/c1-40(2)26-50(67(104)85-48(62(72)99)16-25-112-9)86-68(105)52(28-45-30-73-38-79-45)83-57(95)32-78-70(107)61(41(3)4)89-63(100)42(5)81-66(103)51(27-44-29-76-47-13-11-10-12-46(44)47)87-65(102)49(14-15-55(71)93)82-60(98)36-111-24-22-109-20-18-75-59(97)35-110-23-21-108-19-17-74-56(94)31-77-64(101)54(37-113-39-80-43(6)92)88-69(106)53(34-91)84-58(96)33-90(7)8/h10-13,29-30,38,40-42,48-54,61,76,91H,14-28,31-37,39H2,1-9H3,(H2,71,93)(H2,72,99)(H,73,79)(H,74,94)(H,75,97)(H,77,101)(H,78,107)(H,80,92)(H,81,103)(H,82,98)(H,83,95)(H,84,96)(H,85,104)(H,86,105)(H,87,102)(H,88,106)(H,89,100)/t42-,48-,49-,50-,51-,52-,53-,54-,61-/m0/s1
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| InChIKey |
BGIDNMHEIBRTNX-XEVOCAJGSA-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