General Information of the Compound
| Compound ID |
CP0389617
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| Compound Name |
(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoic acid
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| Structure |
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| Formula |
C30H36ClN3O5S
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| Molecular Weight |
586.154
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| Canonical SMILES |
CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O
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| InChI |
InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
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| InChIKey |
LDWAKTDSZSERFS-SANMLTNESA-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01837, Sphingosine 1-phosphate receptor 2
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Protein ID: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5