General Information of the Compound
| Compound ID |
CP0922993
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| Compound Name |
2,2',2''-(10-(2-(((1S,4r)-4-((5S,8S,11S,17S,20S,23S,26S,29S)-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-30-(naphthalen-1-yl)-7,10,13,16,19,22,25,28-octaoxo-2-thia-6,9,12,15,18,21,24,27-octaazatriacontan-29-ylcarbamoyl)cyclohexyl)methylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Formula |
C80H115N19O18S
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| Molecular Weight |
1662.982
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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](Cc1cccc2ccccc12)NC(=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/C80H115N19O18S/c1-47(2)34-61(77(114)90-59(72(82)109)24-33-118-6)93-79(116)64(37-55-40-83-46-87-55)89-66(101)41-86-80(117)71(48(3)4)95-73(110)49(5)88-76(113)63(36-54-39-84-58-17-10-9-16-57(54)58)94-75(112)60(22-23-65(81)100)91-78(115)62(35-53-14-11-13-51-12-7-8-15-56(51)53)92-74(111)52-20-18-50(19-21-52)38-85-67(102)42-96-25-27-97(43-68(103)104)29-31-99(45-70(107)108)32-30-98(28-26-96)44-69(105)106/h7-17,39-40,46-50,52,59-64,71,84H,18-38,41-45H2,1-6H3,(H2,81,100)(H2,82,109)(H,83,87)(H,85,102)(H,86,117)(H,88,113)(H,89,101)(H,90,114)(H,91,115)(H,92,111)(H,93,116)(H,94,112)(H,95,110)(H,103,104)(H,105,106)(H,107,108)/t49-,50-,52-,59-,60-,61-,62-,63-,64-,71-/m0/s1
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| InChIKey |
XDOUPLBDMIJKQK-ASZSXXBSSA-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