General Information of the Compound
| Compound ID |
CP0502407
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19S)-10-(4-aminobutyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-19-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C58H72N10O10S2
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| Molecular Weight |
1133.408
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C58H72N10O10S2/c1-33(2)48(57(77)78)67-55(75)47-32-79-80-58(3,4)49(68-51(71)43-28-36-16-8-9-17-37(36)30-61-43)56(76)65-45(26-34-14-6-5-7-15-34)52(72)64-46(29-38-31-60-41-19-11-10-18-40(38)41)54(74)62-42(20-12-13-25-59)50(70)63-44(53(73)66-47)27-35-21-23-39(69)24-22-35/h5-11,14-19,21-24,31,33,42-49,60-61,69H,12-13,20,25-30,32,59H2,1-4H3,(H,62,74)(H,63,70)(H,64,72)(H,65,76)(H,66,73)(H,67,75)(H,68,71)(H,77,78)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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| InChIKey |
GHDRCRPYONKAQM-XJIZABAQSA-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