General Information of the Compound
| Compound ID |
CP0498641
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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-(4'-methoxy-2'-methylbiphenyl-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 |
C73H90N14O19
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| Molecular Weight |
1467.602
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| Canonical SMILES |
COc1ccc(c(C)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/C73H90N14O19/c1-38-12-10-11-15-50(38)46-20-16-44(17-21-46)29-54(64(75)96)81-68(100)55(31-45-18-22-47(23-19-45)51-25-24-49(106-6)28-39(51)2)82-69(101)57(33-61(94)95)83-71(103)58(36-88)85-73(105)63(42(5)90)87-70(102)56(30-43-13-8-7-9-14-43)84-72(104)62(41(4)89)86-59(91)35-77-67(99)53(26-27-60(92)93)80-65(97)40(3)79-66(98)52(74)32-48-34-76-37-78-48/h7-25,28,34,37,40-42,52-58,62-63,88-90H,26-27,29-33,35-36,74H2,1-6H3,(H2,75,96)(H,76,78)(H,77,99)(H,79,98)(H,80,97)(H,81,100)(H,82,101)(H,83,103)(H,84,104)(H,85,105)(H,86,91)(H,87,102)(H,92,93)(H,94,95)/t40-,41+,42+,52-,53-,54-,55-,56-,57-,58-,62-,63-/m0/s1
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| InChIKey |
NJLLBWJUKCLMHT-QTKRDAARSA-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