General Information of the Compound
| Compound ID |
CP0888490
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| Compound Name |
2,2',2''-(10-(2-(((1r,4r)-4-((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-octaoxo-30,33-dioxa-2-thia-6,9,12,15,18,21,24,27-octaazapentatriacontan-35-ylcarbamoyl)cyclohexyl)methylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Formula |
C73H115N19O20S
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| Molecular Weight |
1610.903
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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)[C@H]1CC[C@H](CNC(=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/C73H115N19O20S/c1-44(2)31-55(71(108)85-53(66(75)103)17-30-113-6)86-72(109)57(33-50-36-76-43-81-50)84-59(94)37-80-73(110)65(45(3)4)88-67(104)46(5)82-70(107)56(32-49-35-78-52-10-8-7-9-51(49)52)87-69(106)54(15-16-58(74)93)83-61(96)42-112-29-28-111-27-18-77-68(105)48-13-11-47(12-14-48)34-79-60(95)38-89-19-21-90(39-62(97)98)23-25-92(41-64(101)102)26-24-91(22-20-89)40-63(99)100/h7-10,35-36,43-48,53-57,65,78H,11-34,37-42H2,1-6H3,(H2,74,93)(H2,75,103)(H,76,81)(H,77,105)(H,79,95)(H,80,110)(H,82,107)(H,83,96)(H,84,94)(H,85,108)(H,86,109)(H,87,106)(H,88,104)(H,97,98)(H,99,100)(H,101,102)/t46-,47-,48-,53-,54-,55-,56-,57-,65-/m0/s1
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| InChIKey |
XJZVOHJKHIVRMW-KIVXIWAJSA-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