General Information of the Compound
| Compound ID |
CP0852313
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| Compound Name |
(5S,8S,14S,17S,20S)-20-(2-amino-2-oxoacetamido)-14,17-dibenzyl-5-carbamoyl-8-isobutyl-15-methyl-7,10,13,16,19-pentaoxo-2-thia-6,9,12,15,18-pentaazadocosan-22-oic acid
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| Structure |
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| Formula |
C38H52N8O10S
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| Molecular Weight |
812.947
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C(N)=O)C(N)=O
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| InChI |
InChI=1S/C38H52N8O10S/c1-22(2)17-26(34(52)43-25(32(39)50)15-16-57-4)42-30(47)21-41-36(54)29(19-24-13-9-6-10-14-24)46(3)38(56)28(18-23-11-7-5-8-12-23)45-35(53)27(20-31(48)49)44-37(55)33(40)51/h5-14,22,25-29H,15-21H2,1-4H3,(H2,39,50)(H2,40,51)(H,41,54)(H,42,47)(H,43,52)(H,44,55)(H,45,53)(H,48,49)/t25-,26-,27-,28-,29-/m0/s1
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| InChIKey |
QYDSORXFXXYJLP-ZIUUJSQJSA-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: PT01199, Neuromedin-K receptor
Protein ID: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor