General Information of the Compound
| Compound ID |
CP0414166
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-[[4-(2-phenylethynyl)phenyl]methyl]-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 |
C57H68N10O10S2
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| Molecular Weight |
1117.365
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccc(cc2)C#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/C57H68N10O10S2/c1-33(2)49(57(76)77)67-56(75)48-32-79-78-31-47(65-50(69)34(3)59)55(74)63-44(27-37-20-18-36(19-21-37)17-16-35-11-5-4-6-12-35)52(71)64-46(29-39-30-60-42-14-8-7-13-41(39)42)54(73)61-43(15-9-10-26-58)51(70)62-45(53(72)66-48)28-38-22-24-40(68)25-23-38/h4-8,11-14,18-25,30,33-34,43-49,60,68H,9-10,15,26-29,31-32,58-59H2,1-3H3,(H,61,73)(H,62,70)(H,63,74)(H,64,71)(H,65,69)(H,66,72)(H,67,75)(H,76,77)/t34-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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| InChIKey |
LWPABDJNWSXGPM-HZWOCANUSA-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