General Information of the Compound
| Compound ID |
CP0961131
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| Compound Name |
2,2',2''-(10-((5S,8S,11S,17S,20S,23S,26S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-26-(3-amino-3-oxopropyl)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28,37,43-decaoxo-30,33-dioxa-2-thia-6,9,12,15,18,21,24,27,36,42-decaazatetratetracontan-44-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C70H111N19O20S
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| Molecular Weight |
1570.838
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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)CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C70H111N19O20S/c1-43(2)31-52(68(105)82-50(64(72)101)16-30-110-6)83-69(106)54(33-47-35-73-42-78-47)81-57(92)36-77-70(107)63(44(3)4)85-65(102)45(5)79-67(104)53(32-46-34-76-49-12-8-7-11-48(46)49)84-66(103)51(14-15-55(71)90)80-59(94)41-109-29-28-108-27-18-75-56(91)13-9-10-17-74-58(93)37-86-19-21-87(38-60(95)96)23-25-89(40-62(99)100)26-24-88(22-20-86)39-61(97)98/h7-8,11-12,34-35,42-45,50-54,63,76H,9-10,13-33,36-41H2,1-6H3,(H2,71,90)(H2,72,101)(H,73,78)(H,74,93)(H,75,91)(H,77,107)(H,79,104)(H,80,94)(H,81,92)(H,82,105)(H,83,106)(H,84,103)(H,85,102)(H,95,96)(H,97,98)(H,99,100)/t45-,50-,51-,52-,53-,54-,63-/m0/s1
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| InChIKey |
OMOHBOMICJUACW-ROUFKDPUSA-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