General Information of the Compound
| Compound ID |
CP0915777
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| Compound Name |
(R)-2-((R)-2-(2-((4R,7S,10S,13R)-10-((1H-indol-3-yl)methyl)-13-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-7-(4-chlorobenzyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamido)acetamido)-5-guanidinopentanamido)-5-guanidinopentanoic acid
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| Structure |
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| Formula |
C49H64ClN15O10S2
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| Molecular Weight |
1122.733
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| Canonical SMILES |
N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(=O)O
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| InChI |
InChI=1S/C49H64ClN15O10S2/c50-29-13-9-27(10-14-29)20-36-44(71)65-38(42(69)59-23-40(67)60-34(7-3-17-56-48(52)53)43(70)61-35(47(74)75)8-4-18-57-49(54)55)24-76-77-25-39(64-41(68)32(51)19-26-11-15-30(66)16-12-26)46(73)63-37(45(72)62-36)21-28-22-58-33-6-2-1-5-31(28)33/h1-2,5-6,9-16,22,32,34-39,58,66H,3-4,7-8,17-21,23-25,51H2,(H,59,69)(H,60,67)(H,61,70)(H,62,72)(H,63,73)(H,64,68)(H,65,71)(H,74,75)(H4,52,53,56)(H4,54,55,57)/t32-,34+,35+,36-,37-,38-,39-/m0/s1
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| InChIKey |
WDCISMLTIYNJFE-CQOAVZOPSA-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