General Information of the Compound
| Compound ID |
CP0539478
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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-(2'-ethyl-4'-methoxybiphenyl-4-yl)-1-oxopropan-2-ylcarbamoyl)-12-benzyl-9,15-bis((R)-1-hydroxyethyl)-6-(hydroxymethyl)-12-methyl-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 |
C75H94N14O19
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| Molecular Weight |
1495.656
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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)(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/C75H94N14O19/c1-8-47-32-51(108-7)26-27-53(47)49-24-20-45(21-25-49)31-57(69(102)83-56(65(77)98)30-44-18-22-48(23-19-44)52-17-13-12-14-40(52)2)84-70(103)58(34-62(96)97)85-71(104)59(38-90)86-72(105)63(42(4)91)88-74(107)75(6,35-46-15-10-9-11-16-46)89-73(106)64(43(5)92)87-60(93)37-79-68(101)55(28-29-61(94)95)82-66(99)41(3)81-67(100)54(76)33-50-36-78-39-80-50/h9-27,32,36,39,41-43,54-59,63-64,90-92H,8,28-31,33-35,37-38,76H2,1-7H3,(H2,77,98)(H,78,80)(H,79,101)(H,81,100)(H,82,99)(H,83,102)(H,84,103)(H,85,104)(H,86,105)(H,87,93)(H,88,107)(H,89,106)(H,94,95)(H,96,97)/t41-,42+,43+,54-,55-,56-,57-,58-,59-,63-,64-,75-/m0/s1
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| InChIKey |
ZAGUOBBBQYDIPM-GKZVAGTMSA-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