General Information of the Compound
| Compound ID |
CP0847857
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| Compound Name |
(3S,6S,9S,12S)-12-((S)-1-((S)-1-amino-1-oxo-5-phenylpentan-2-ylamino)-3-(2'-ethyl-4'-methoxybiphenyl-4-yl)-1-oxopropan-2-ylcarbamoyl)-1-((5S,11S,14S)-14-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-11-(2-carboxyethyl)-7,10,13-trioxo-1,2-dithia-6,9,12-triazacyclohexadecan-5-yl)-3-(2-fluorobenzyl)-6-((R)-1-hydroxyethyl)-9-(hydroxymethyl)-3-methyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatetradecan-14-oic acid
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| Structure |
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| Formula |
C71H91FN14O18S2
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| Molecular Weight |
1511.721
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| Canonical SMILES |
CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H]2CCSSCC[C@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
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| InChI |
InChI=1S/C71H91FN14O18S2/c1-5-42-31-46(104-4)22-23-47(42)43-20-18-41(19-21-43)30-54(65(98)79-50(61(74)94)17-11-14-40-12-7-6-8-13-40)82-66(99)55(33-59(92)93)83-67(100)56(37-87)84-69(102)60(39(2)88)85-70(103)71(3,34-44-15-9-10-16-48(44)72)86-68(101)53-27-29-106-105-28-26-52(80-62(95)49(73)32-45-35-75-38-77-45)64(97)81-51(24-25-58(90)91)63(96)76-36-57(89)78-53/h6-10,12-13,15-16,18-23,31,35,38-39,49-56,60,87-88H,5,11,14,17,24-30,32-34,36-37,73H2,1-4H3,(H2,74,94)(H,75,77)(H,76,96)(H,78,89)(H,79,98)(H,80,95)(H,81,97)(H,82,99)(H,83,100)(H,84,102)(H,85,103)(H,86,101)(H,90,91)(H,92,93)/t39-,49+,50+,51+,52+,53+,54+,55+,56+,60+,71+/m1/s1
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| InChIKey |
XBXJZPJRHLDPHP-NYPOAQQXSA-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