General Information of the Compound
| Compound ID |
CP0683921
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| Compound Name |
(S)-5-((S)-1-{[(S)-1-({[(S)-1-((S)-1-Carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-carbamoyl)-2-phenyl-ethyl]-methyl-carbamoyl}-2-phenyl-ethylcarbamoyl)-5-(oxalyl-amino)-pentanoic acid
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| Structure |
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| Formula |
C40H55N7O11S
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| Molecular Weight |
841.985
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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](CCCC(=O)O)NC(=O)C(=O)O)C(N)=O
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| InChI |
InChI=1S/C40H55N7O11S/c1-24(2)20-29(36(53)44-27(34(41)51)18-19-59-4)43-32(48)23-42-37(54)31(22-26-14-9-6-10-15-26)47(3)39(56)30(21-25-12-7-5-8-13-25)46-35(52)28(16-11-17-33(49)50)45-38(55)40(57)58/h5-10,12-15,24,27-31H,11,16-23H2,1-4H3,(H2,41,51)(H,42,54)(H,43,48)(H,44,53)(H,45,55)(H,46,52)(H,49,50)(H,57,58)/t27-,28-,29-,30-,31-/m0/s1
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| InChIKey |
OIOBHNMERCGTHT-QKUYTOGTSA-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