General Information of the Compound
| Compound ID |
CP0862010
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| Compound Name |
(3S,6S,9S,12S)-16-amino-1-((4R,7S,10S,13S,16S,19S,22S,25R)-13-(2-amino-2-oxoethyl)-25-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-7,16,19-tribenzyl-22-(3-guanidinopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan-4-yl)-9-(3-guanidinopropyl)-3-(4-hydroxybenzyl)-6-methyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazahexadecane-12-carboxylic acid
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| Structure |
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| Formula |
C79H107N21O17S2
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| Molecular Weight |
1686.989
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| Canonical SMILES |
C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
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| InChI |
InChI=1S/C79H107N21O17S2/c1-44(65(104)91-54(23-14-34-87-78(83)84)68(107)93-56(77(116)117)22-12-13-33-80)89-70(109)57(40-50-27-31-52(102)32-28-50)97-76(115)63-43-119-118-42-62(99-67(106)53(81)36-49-25-29-51(101)30-26-49)75(114)92-55(24-15-35-88-79(85)86)69(108)95-59(38-47-18-8-4-9-19-47)72(111)96-60(39-48-20-10-5-11-21-48)73(112)98-61(41-64(82)103)71(110)90-45(2)66(105)94-58(74(113)100-63)37-46-16-6-3-7-17-46/h3-11,16-21,25-32,44-45,53-63,101-102H,12-15,22-24,33-43,80-81H2,1-2H3,(H2,82,103)(H,89,109)(H,90,110)(H,91,104)(H,92,114)(H,93,107)(H,94,105)(H,95,108)(H,96,111)(H,97,115)(H,98,112)(H,99,106)(H,100,113)(H,116,117)(H4,83,84,87)(H4,85,86,88)/t44-,45-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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| InChIKey |
OXMBGMHYYGFSQS-PRDLDWESSA-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