General Information of the Compound
| Compound ID |
CP0848393
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| Compound Name |
(S)-N-((S)-1-{[(S)-1-({[(S)-1-((S)-1-Carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-carbamoyl)-2-methyl-propyl]-methyl-carbamoyl}-2-phenyl-ethyl)-3-(3-carboxy-propionylamino)-succinamic acid
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| Structure |
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| Formula |
C36H55N7O11S
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| Molecular Weight |
793.941
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
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| InChI |
InChI=1S/C36H55N7O11S/c1-20(2)16-24(33(51)41-23(32(37)50)14-15-55-6)40-28(45)19-38-35(53)31(21(3)4)43(5)36(54)26(17-22-10-8-7-9-11-22)42-34(52)25(18-30(48)49)39-27(44)12-13-29(46)47/h7-11,20-21,23-26,31H,12-19H2,1-6H3,(H2,37,50)(H,38,53)(H,39,44)(H,40,45)(H,41,51)(H,42,52)(H,46,47)(H,48,49)/t23-,24-,25-,26-,31-/m0/s1
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| InChIKey |
OZLXCZHZEFEPLU-OUAWDKLOSA-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