General Information of the Compound
| Compound ID |
CP0901784
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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)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-29-(naphthalen-1-ylmethyl)-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 |
C78H113N19O20S
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| Molecular Weight |
1668.942
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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)COCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C78H113N19O20S/c1-47(2)34-59(75(112)89-57(71(80)108)20-33-118-6)91-77(114)62(37-53-39-81-46-85-53)87-64(99)40-84-78(115)70(48(3)4)93-72(109)49(5)86-74(111)61(36-52-38-83-56-17-10-9-16-55(52)56)92-73(110)58(18-19-63(79)98)90-76(113)60(35-51-14-11-13-50-12-7-8-15-54(50)51)88-66(101)45-117-32-31-116-30-21-82-65(100)41-94-22-24-95(42-67(102)103)26-28-97(44-69(106)107)29-27-96(25-23-94)43-68(104)105/h7-17,38-39,46-49,57-62,70,83H,18-37,40-45H2,1-6H3,(H2,79,98)(H2,80,108)(H,81,85)(H,82,100)(H,84,115)(H,86,111)(H,87,99)(H,88,101)(H,89,112)(H,90,113)(H,91,114)(H,92,110)(H,93,109)(H,102,103)(H,104,105)(H,106,107)/t49-,57-,58-,59-,60-,61-,62-,70-/m0/s1
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| InChIKey |
PHFAOISFLNBBNE-NRYANDHDSA-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