General Information of the Compound
| Compound ID |
CP0961139
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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,24S)-9-((acetamidomethylthio)methyl)-6,24-bis(hydroxymethyl)-2-methyl-4,7,10,13,22-pentaoxo-17,20-dioxa-2,5,8,11,14,23-hexaazapentacosanamido)pentanediamide
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| Structure |
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| Formula |
C67H106N20O20S2
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| Molecular Weight |
1575.839
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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)[C@H](CO)NC(=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/C67H106N20O20S2/c1-36(2)22-46(63(101)81-44(58(69)96)16-21-108-9)83-64(102)48(24-41-26-70-34-75-41)78-54(93)28-74-67(105)57(37(3)4)86-59(97)38(5)77-62(100)47(23-40-25-72-43-13-11-10-12-42(40)43)84-61(99)45(14-15-52(68)91)82-65(103)50(31-89)80-56(95)32-107-20-19-106-18-17-71-53(92)27-73-60(98)51(33-109-35-76-39(6)90)85-66(104)49(30-88)79-55(94)29-87(7)8/h10-13,25-26,34,36-38,44-51,57,72,88-89H,14-24,27-33,35H2,1-9H3,(H2,68,91)(H2,69,96)(H,70,75)(H,71,92)(H,73,98)(H,74,105)(H,76,90)(H,77,100)(H,78,93)(H,79,94)(H,80,95)(H,81,101)(H,82,103)(H,83,102)(H,84,99)(H,85,104)(H,86,97)/t38-,44-,45-,46-,47-,48-,49-,50-,51-,57-/m0/s1
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| InChIKey |
AMWRMQPXTIIXQF-KSFWEJBOSA-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