General Information of the Compound
| Compound ID |
CP0894537
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| Compound Name |
(S)-N-((S)-1-{[(1S,2S)-1-({[(S)-1-((S)-1-Carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-carbamoyl)-2-methyl-butyl]-methyl-carbamoyl}-2-phenyl-ethyl)-3-(3-carboxy-propionylamino)-succinamic acid
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| Structure |
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| Formula |
C37H57N7O11S
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| Molecular Weight |
807.968
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| Canonical SMILES |
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
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| InChI |
InChI=1S/C37H57N7O11S/c1-7-22(4)32(36(54)39-20-29(46)41-25(17-21(2)3)34(52)42-24(33(38)51)15-16-56-6)44(5)37(55)27(18-23-11-9-8-10-12-23)43-35(53)26(19-31(49)50)40-28(45)13-14-30(47)48/h8-12,21-22,24-27,32H,7,13-20H2,1-6H3,(H2,38,51)(H,39,54)(H,40,45)(H,41,46)(H,42,52)(H,43,53)(H,47,48)(H,49,50)/t22-,24-,25-,26-,27-,32-/m0/s1
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| InChIKey |
GDKZATIJTWQJFZ-BVDLGWPVSA-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