General Information of the Compound
| Compound ID |
CP0452564
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| Compound Name |
(3S,6S,9S,12S,15S,21S)-21-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)propanamido)-3-((S)-1-((S)-1-amino-3-(2'-methylbiphenyl-4-yl)-1-oxopropan-2-ylamino)-3-(3'-methoxybiphenyl-4-yl)-1-oxopropan-2-ylcarbamoyl)-12-benzyl-9,15-bis((R)-1-hydroxyethyl)-6-(hydroxymethyl)-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatetracosane-1,24-dioic acid
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| Structure |
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| Formula |
C72H88N14O19
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| Molecular Weight |
1453.575
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| Canonical SMILES |
COc1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(cc2)-c2ccccc2C)C(N)=O)cc1
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| InChI |
InChI=1S/C72H88N14O19/c1-38-12-9-10-17-50(38)46-24-20-43(21-25-46)28-53(63(74)95)80-67(99)54(30-44-18-22-45(23-19-44)47-15-11-16-49(31-47)105-5)81-68(100)56(33-60(93)94)82-70(102)57(36-87)84-72(104)62(41(4)89)86-69(101)55(29-42-13-7-6-8-14-42)83-71(103)61(40(3)88)85-58(90)35-76-66(98)52(26-27-59(91)92)79-64(96)39(2)78-65(97)51(73)32-48-34-75-37-77-48/h6-25,31,34,37,39-41,51-57,61-62,87-89H,26-30,32-33,35-36,73H2,1-5H3,(H2,74,95)(H,75,77)(H,76,98)(H,78,97)(H,79,96)(H,80,99)(H,81,100)(H,82,102)(H,83,103)(H,84,104)(H,85,90)(H,86,101)(H,91,92)(H,93,94)/t39-,40+,41+,51-,52-,53-,54-,55-,56-,57-,61-,62-/m0/s1
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| InChIKey |
BJVJLESDUSEWKE-NFXDKDBXSA-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