General Information of the Compound
| Compound ID |
CP0852314
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| Compound Name |
(5S,8S,14S,17S,20R,23S)-23-acetamido-14,17-dibenzyl-5-carbamoyl-20-(carboxymethyl)-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 |
C42H58N8O12S
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| Molecular Weight |
899.037
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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@H](CC(=O)O)NC(C)=O)C(N)=O
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| InChI |
InChI=1S/C42H58N8O12S/c1-24(2)18-29(38(58)47-28(37(43)57)16-17-63-5)46-34(52)23-44-41(61)33(20-27-14-10-7-11-15-27)50(4)42(62)32(19-26-12-8-6-9-13-26)49-40(60)31(22-36(55)56)48-39(59)30(21-35(53)54)45-25(3)51/h6-15,24,28-33H,16-23H2,1-5H3,(H2,43,57)(H,44,61)(H,45,51)(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,53,54)(H,55,56)/t28-,29-,30-,31+,32-,33-/m0/s1
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| InChIKey |
NTFBBTFFNHWGRY-DULINDOHSA-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