General Information of the Compound
| Compound ID |
CP0957960
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| Compound Name |
(5S,8S,11S,17S,20S,23S,26S,32S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-32-((6S,9R)-9-((acetamidomethylthio)methyl)-6-(hydroxymethyl)-2-methyl-4,7,10,13-tetraoxo-17,20-dioxa-2,5,8,11,14-pentaazadocosanamido)-26-(3-amino-3-oxopropyl)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-2-thia-6,9,12,15,18,21,24,27,30-nonaazatetratriacontan-34-oic acid
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| Structure |
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| Formula |
C70H109N21O22S2
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| Molecular Weight |
1660.901
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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)[C@H](CC(=O)O)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/C70H109N21O22S2/c1-37(2)22-47(67(108)86-45(61(72)102)16-21-114-9)87-68(109)49(24-42-27-73-35-79-42)83-56(97)30-78-70(111)60(38(3)4)90-62(103)39(5)81-66(107)48(23-41-26-75-44-13-11-10-12-43(41)44)88-65(106)46(14-15-53(71)94)82-55(96)29-77-63(104)50(25-59(100)101)84-58(99)33-113-20-19-112-18-17-74-54(95)28-76-64(105)52(34-115-36-80-40(6)93)89-69(110)51(32-92)85-57(98)31-91(7)8/h10-13,26-27,35,37-39,45-52,60,75,92H,14-25,28-34,36H2,1-9H3,(H2,71,94)(H2,72,102)(H,73,79)(H,74,95)(H,76,105)(H,77,104)(H,78,111)(H,80,93)(H,81,107)(H,82,96)(H,83,97)(H,84,99)(H,85,98)(H,86,108)(H,87,109)(H,88,106)(H,89,110)(H,90,103)(H,100,101)/t39-,45-,46-,47-,48-,49-,50-,51-,52-,60-/m0/s1
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| InChIKey |
MWLBPHONJLKLBG-MVXIYBDISA-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