General Information of the Compound
| Compound ID |
CP0958645
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| Compound Name |
2,2',2''-(10-(2-(8-(((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)-8-oxooctylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Formula |
C75H119N19O18S
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| Molecular Weight |
1606.959
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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)CCCCCCCNC(=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/C75H119N19O18S/c1-46(2)34-57(73(110)86-55(68(77)105)23-33-113-6)88-74(111)59(36-52-39-78-45-83-52)85-62(97)40-82-75(112)67(47(3)4)90-69(106)48(5)84-72(109)58(35-51-38-80-54-15-12-11-14-53(51)54)89-71(108)56(21-22-60(76)95)87-70(107)50-19-17-49(18-20-50)37-81-61(96)16-10-8-7-9-13-24-79-63(98)41-91-25-27-92(42-64(99)100)29-31-94(44-66(103)104)32-30-93(28-26-91)43-65(101)102/h11-12,14-15,38-39,45-50,55-59,67,80H,7-10,13,16-37,40-44H2,1-6H3,(H2,76,95)(H2,77,105)(H,78,83)(H,79,98)(H,81,96)(H,82,112)(H,84,109)(H,85,97)(H,86,110)(H,87,107)(H,88,111)(H,89,108)(H,90,106)(H,99,100)(H,101,102)(H,103,104)/t48-,49-,50-,55-,56-,57-,58-,59-,67-/m0/s1
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| InChIKey |
QBUHXYLCRIQXBS-JOHBEHKKSA-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