General Information of the Compound
| Compound ID |
CP0952413
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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-benzyl-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 |
C49H65N15O10S2
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| Molecular Weight |
1088.288
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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](Cc2ccccc2)C(=O)N1)C(=O)O
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| InChI |
InChI=1S/C49H65N15O10S2/c50-32(20-28-14-16-30(65)17-15-28)41(67)63-39-26-76-75-25-38(42(68)58-24-40(66)59-34(12-6-18-55-48(51)52)43(69)60-35(47(73)74)13-7-19-56-49(53)54)64-44(70)36(21-27-8-2-1-3-9-27)61-45(71)37(62-46(39)72)22-29-23-57-33-11-5-4-10-31(29)33/h1-5,8-11,14-17,23,32,34-39,57,65H,6-7,12-13,18-22,24-26,50H2,(H,58,68)(H,59,66)(H,60,69)(H,61,71)(H,62,72)(H,63,67)(H,64,70)(H,73,74)(H4,51,52,55)(H4,53,54,56)/t32-,34+,35+,36-,37-,38-,39-/m0/s1
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| InChIKey |
JZMKAHZQJBPLAB-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