General Information of the Compound
| Compound ID |
CP0657579
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| Compound Name |
(5S,8S,14S,17S,20S,23R)-23-acetamido-14,17-dibenzyl-5-carbamoyl-20-(2-carboxyethyl)-8-isobutyl-15-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic acid
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| Structure |
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| Formula |
C43H60N8O12S
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| Molecular Weight |
913.064
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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](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(N)=O
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| InChI |
InChI=1S/C43H60N8O12S/c1-25(2)20-31(40(60)48-29(38(44)58)18-19-64-5)47-35(53)24-45-42(62)34(22-28-14-10-7-11-15-28)51(4)43(63)33(21-27-12-8-6-9-13-27)50-39(59)30(16-17-36(54)55)49-41(61)32(23-37(56)57)46-26(3)52/h6-15,25,29-34H,16-24H2,1-5H3,(H2,44,58)(H,45,62)(H,46,52)(H,47,53)(H,48,60)(H,49,61)(H,50,59)(H,54,55)(H,56,57)/t29-,30-,31-,32+,33-,34-/m0/s1
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| InChIKey |
XANHBXZJPOVYEB-ZGSWEVDFSA-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