General Information of the Compound
| Compound ID |
CP0888488
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| Compound Name |
2,2',2''-(10-(2-((3S,6S)-6-((5S,8S,11S,17S,20S,23S,26S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-29-amino-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,29-octaoxo-2-thia-6,9,12,15,18,21,24-heptaazanonacosan-26-ylcarbamoyl)-4-oxo-1,2,3,4,6,7-hexahydroazepino[3,2,1-hi]indol-3-ylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C72H103N19O18S
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| Molecular Weight |
1554.798
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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]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CC3)C(C)C)C(N)=O
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| InChI |
InChI=1S/C72H103N19O18S/c1-40(2)28-52(68(105)82-49(64(74)101)18-27-110-6)84-69(106)54(31-46-33-75-39-78-46)81-57(93)34-77-71(108)62(41(3)4)86-65(102)42(5)79-67(104)53(29-45-32-76-48-13-8-7-12-47(45)48)85-66(103)50(16-17-56(73)92)83-70(107)55-30-44-11-9-10-43-14-15-51(72(109)91(55)63(43)44)80-58(94)35-87-19-21-88(36-59(95)96)23-25-90(38-61(99)100)26-24-89(22-20-87)37-60(97)98/h7-13,32-33,39-42,49-55,62,76H,14-31,34-38H2,1-6H3,(H2,73,92)(H2,74,101)(H,75,78)(H,77,108)(H,79,104)(H,80,94)(H,81,93)(H,82,105)(H,83,107)(H,84,106)(H,85,103)(H,86,102)(H,95,96)(H,97,98)(H,99,100)/t42-,49-,50-,51-,52-,53-,54-,55-,62-/m0/s1
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| InChIKey |
PTAPSBONXFLBRW-KIDTXMBUSA-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