General Information of the Compound
| Compound ID |
CP0485776
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| Compound Name |
(3S,6S,9S,12S,15S,21S)-21-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-2-methylpropanamido)-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 |
C76H96N14O19
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| Molecular Weight |
1509.683
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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(C)(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/C76H96N14O19/c1-9-47-33-51(109-8)27-28-53(47)49-25-21-45(22-26-49)32-57(68(102)82-56(65(78)99)31-44-19-23-48(24-20-44)52-18-14-13-15-41(52)2)83-69(103)58(35-62(97)98)84-70(104)59(39-91)85-71(105)63(42(3)92)88-74(108)76(7,36-46-16-11-10-12-17-46)90-72(106)64(43(4)93)87-60(94)38-80-67(101)55(29-30-61(95)96)86-73(107)75(5,6)89-66(100)54(77)34-50-37-79-40-81-50/h10-28,33,37,40,42-43,54-59,63-64,91-93H,9,29-32,34-36,38-39,77H2,1-8H3,(H2,78,99)(H,79,81)(H,80,101)(H,82,102)(H,83,103)(H,84,104)(H,85,105)(H,86,107)(H,87,94)(H,88,108)(H,89,100)(H,90,106)(H,95,96)(H,97,98)/t42-,43-,54+,55+,56+,57+,58+,59+,63+,64+,76+/m1/s1
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| InChIKey |
GCHVKGLEXQTVRH-VDZITTLQSA-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