General Information of the Compound
| Compound ID |
CP0767143
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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-(3-carboxy-propionylamino)-pentanoic acid
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| Structure |
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| Formula |
C42H59N7O11S
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| Molecular Weight |
870.039
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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)CCC(=O)O)C(N)=O
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| InChI |
InChI=1S/C42H59N7O11S/c1-26(2)22-31(40(58)47-29(38(43)56)20-21-61-4)46-35(51)25-44-41(59)33(24-28-14-9-6-10-15-28)49(3)42(60)32(23-27-12-7-5-8-13-27)48-39(57)30(16-11-17-36(52)53)45-34(50)18-19-37(54)55/h5-10,12-15,26,29-33H,11,16-25H2,1-4H3,(H2,43,56)(H,44,59)(H,45,50)(H,46,51)(H,47,58)(H,48,57)(H,52,53)(H,54,55)/t29-,30-,31-,32-,33-/m0/s1
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| InChIKey |
WSWLJEZTJGKSNF-ZTTXAYQISA-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