General Information of the Compound
| Compound ID |
CP0767142
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| Compound Name |
(S)-4-((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)-4-(3-carboxy-propionylamino)-butyric acid
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| Structure |
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| Formula |
C41H57N7O11S
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| Molecular Weight |
856.012
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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](CCC(=O)O)NC(=O)CCC(=O)O)C(N)=O
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| InChI |
InChI=1S/C41H57N7O11S/c1-25(2)21-30(39(57)46-28(37(42)55)19-20-60-4)45-34(50)24-43-40(58)32(23-27-13-9-6-10-14-27)48(3)41(59)31(22-26-11-7-5-8-12-26)47-38(56)29(15-17-35(51)52)44-33(49)16-18-36(53)54/h5-14,25,28-32H,15-24H2,1-4H3,(H2,42,55)(H,43,58)(H,44,49)(H,45,50)(H,46,57)(H,47,56)(H,51,52)(H,53,54)/t28-,29-,30-,31-,32-/m0/s1
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| InChIKey |
APDSVLDZPYXCHU-XDIGFQIYSA-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