General Information of the Compound
| Compound ID |
CP0378829
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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-(2,6-difluorobenzyl)-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 |
C76H94F2N14O19
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| Molecular Weight |
1545.663
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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)(Cc2c(F)cccc2F)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/C76H94F2N14O19/c1-9-44-31-48(111-8)25-26-50(44)46-23-19-43(20-24-46)30-57(68(104)84-56(65(80)101)29-42-17-21-45(22-18-42)49-14-11-10-13-39(49)2)85-69(105)58(33-62(99)100)86-70(106)59(37-93)87-71(107)63(40(3)94)90-74(110)76(7,34-51-52(77)15-12-16-53(51)78)92-72(108)64(41(4)95)89-60(96)36-82-67(103)55(27-28-61(97)98)88-73(109)75(5,6)91-66(102)54(79)32-47-35-81-38-83-47/h10-26,31,35,38,40-41,54-59,63-64,93-95H,9,27-30,32-34,36-37,79H2,1-8H3,(H2,80,101)(H,81,83)(H,82,103)(H,84,104)(H,85,105)(H,86,106)(H,87,107)(H,88,109)(H,89,96)(H,90,110)(H,91,102)(H,92,108)(H,97,98)(H,99,100)/t40-,41-,54+,55+,56+,57+,58+,59+,63+,64+,76+/m1/s1
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| InChIKey |
MYDGXJGACGCIOQ-PLQWGJBVSA-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
Protein ID: PT01356, Glucagon-like peptide 1 receptor
Protein ID: PT05454, Glucagon-like peptide 1 receptor