General Information of the Compound
| Compound ID |
CP0852310
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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-(4-hydroxy-phenyl)-ethyl]-methyl-carbamoyl}-2-phenyl-ethyl)-3-(3-carboxy-propionylamino)-succinamic acid
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| Structure |
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| Formula |
C40H55N7O12S
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| Molecular Weight |
857.984
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)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/C40H55N7O12S/c1-23(2)18-28(37(56)45-27(36(41)55)16-17-60-4)44-33(50)22-42-39(58)31(20-25-10-12-26(48)13-11-25)47(3)40(59)30(19-24-8-6-5-7-9-24)46-38(57)29(21-35(53)54)43-32(49)14-15-34(51)52/h5-13,23,27-31,48H,14-22H2,1-4H3,(H2,41,55)(H,42,58)(H,43,49)(H,44,50)(H,45,56)(H,46,57)(H,51,52)(H,53,54)/t27-,28-,29-,30-,31-/m0/s1
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| InChIKey |
GMOZJRCKKHJQKO-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