General Information of the Compound
| Compound ID |
CP0885325
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| Compound Name |
2,2',2''-(10-((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)-29-benzhydryl-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28,31,40-decaoxo-33,36-dioxa-2-thia-6,9,12,15,18,21,24,27,30,39-decaazahentetracontan-41-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C80H115N19O20S
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| Molecular Weight |
1694.98
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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](NC(=O)COCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(c1ccccc1)c1ccccc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C80H115N19O20S/c1-49(2)37-60(77(114)90-58(73(82)110)23-36-120-6)92-78(115)62(39-55-41-83-48-87-55)89-64(101)42-86-79(116)71(50(3)4)95-74(111)51(5)88-76(113)61(38-54-40-85-57-20-14-13-19-56(54)57)93-75(112)59(21-22-63(81)100)91-80(117)72(70(52-15-9-7-10-16-52)53-17-11-8-12-18-53)94-66(103)47-119-35-34-118-33-24-84-65(102)43-96-25-27-97(44-67(104)105)29-31-99(46-69(108)109)32-30-98(28-26-96)45-68(106)107/h7-20,40-41,48-51,58-62,70-72,85H,21-39,42-47H2,1-6H3,(H2,81,100)(H2,82,110)(H,83,87)(H,84,102)(H,86,116)(H,88,113)(H,89,101)(H,90,114)(H,91,117)(H,92,115)(H,93,112)(H,94,103)(H,95,111)(H,104,105)(H,106,107)(H,108,109)/t51-,58-,59-,60-,61-,62-,71-,72-/m0/s1
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| InChIKey |
IOGJWEVLAOGGRE-PUBDORAJSA-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