General Information of the Compound
| Compound ID |
CP0852315
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| Compound Name |
(5S,8S,14S,17S,20S,23S)-23-amino-14,17-dibenzyl-5-carbamoyl-20-(carboxymethyl)-8-isobutyl-15-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic acid
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| Structure |
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| Formula |
C40H56N8O11S
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| Molecular Weight |
857
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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](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
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| InChI |
InChI=1S/C40H56N8O11S/c1-23(2)17-28(37(56)45-27(35(42)54)15-16-60-4)44-32(49)22-43-39(58)31(19-25-13-9-6-10-14-25)48(3)40(59)30(18-24-11-7-5-8-12-24)47-38(57)29(21-34(52)53)46-36(55)26(41)20-33(50)51/h5-14,23,26-31H,15-22,41H2,1-4H3,(H2,42,54)(H,43,58)(H,44,49)(H,45,56)(H,46,55)(H,47,57)(H,50,51)(H,52,53)/t26-,27-,28-,29-,30-,31-/m0/s1
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| InChIKey |
AROLDLHQISJYPT-HPMAGDRPSA-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