General Information of the Compound
| Compound ID |
CP0963262
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| Compound Name |
(S)-N1-((4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)-4-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)-10-(4-aminobutyl)-16-benzyl-7-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl)-2-aminopentanediamide
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| Formula |
C51H68N12O10S2
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| Molecular Weight |
1073.313
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)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(N)=O
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| InChI |
InChI=1S/C51H68N12O10S2/c1-28(2)43(44(55)66)63-51(73)41-27-75-74-26-40(61-45(67)34(53)19-20-42(54)65)50(72)59-37(22-29-10-4-3-5-11-29)47(69)60-39(24-31-25-56-35-13-7-6-12-33(31)35)49(71)57-36(14-8-9-21-52)46(68)58-38(48(70)62-41)23-30-15-17-32(64)18-16-30/h3-7,10-13,15-18,25,28,34,36-41,43,56,64H,8-9,14,19-24,26-27,52-53H2,1-2H3,(H2,54,65)(H2,55,66)(H,57,71)(H,58,68)(H,59,72)(H,60,69)(H,61,67)(H,62,70)(H,63,73)/t34-,36-,37-,38-,39-,40-,41-,43-/m0/s1
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| InChIKey |
QUDWCKAHALLUIE-MXGZSICKSA-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