General Information of the Compound
| Compound ID |
CP0845712
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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-(1H-indol-3-yl)-ethyl]-methyl-carbamoyl}-2-phenyl-ethyl)-3-(3-carboxy-propionylamino)-succinamic acid
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| Structure |
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| Formula |
C42H56N8O11S
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| Molecular Weight |
881.022
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)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/C42H56N8O11S/c1-24(2)18-30(39(58)48-29(38(43)57)16-17-62-4)47-35(52)23-45-41(60)33(20-26-22-44-28-13-9-8-12-27(26)28)50(3)42(61)32(19-25-10-6-5-7-11-25)49-40(59)31(21-37(55)56)46-34(51)14-15-36(53)54/h5-13,22,24,29-33,44H,14-21,23H2,1-4H3,(H2,43,57)(H,45,60)(H,46,51)(H,47,52)(H,48,58)(H,49,59)(H,53,54)(H,55,56)/t29-,30-,31-,32-,33-/m0/s1
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| InChIKey |
HNIKUYRVLDOWPO-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