General Information of the Compound
| Compound ID |
CP0902719
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| Compound Name |
2,2',2''-(10-(2-(5-(((1S,4r)-4-((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)cyclohexyl)methylamino)-5-oxopentylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Formula |
C72H113N19O18S
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| Molecular Weight |
1564.878
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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]1CC[C@H](CNC(=O)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C72H113N19O18S/c1-43(2)31-54(70(107)83-52(65(74)102)20-30-110-6)85-71(108)56(33-49-36-75-42-80-49)82-59(94)37-79-72(109)64(44(3)4)87-66(103)45(5)81-69(106)55(32-48-35-77-51-12-8-7-11-50(48)51)86-68(105)53(18-19-57(73)92)84-67(104)47-16-14-46(15-17-47)34-78-58(93)13-9-10-21-76-60(95)38-88-22-24-89(39-61(96)97)26-28-91(41-63(100)101)29-27-90(25-23-88)40-62(98)99/h7-8,11-12,35-36,42-47,52-56,64,77H,9-10,13-34,37-41H2,1-6H3,(H2,73,92)(H2,74,102)(H,75,80)(H,76,95)(H,78,93)(H,79,109)(H,81,106)(H,82,94)(H,83,107)(H,84,104)(H,85,108)(H,86,105)(H,87,103)(H,96,97)(H,98,99)(H,100,101)/t45-,46-,47-,52-,53-,54-,55-,56-,64-/m0/s1
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| InChIKey |
RFNVJTKOOKMNKO-IBTFOQGSSA-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