General Information of the Compound
| Compound ID |
CP0426543
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| Compound Name |
CHEMBL4758438
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| Formula |
C27H36INO3
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| Molecular Weight |
549.493
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| Canonical SMILES |
CC(C)(C)[C@H]1CC[C@@H](CC1)Oc1cc(I)c2ccccc2c1CN1CCC(CC1)C(O)=O
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| InChI |
InChI=1S/C27H36INO3/c1-27(2,3)19-8-10-20(11-9-19)32-25-16-24(28)22-7-5-4-6-21(22)23(25)17-29-14-12-18(13-15-29)26(30)31/h4-7,16,18-20H,8-15,17H2,1-3H3,(H,30,31)/t19-,20-
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| InChIKey |
NINZGRDCQSCTKG-MXVIHJGJSA-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