General Information of the Compound
| Compound ID |
CP0466416
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| Compound Name |
CHEMBL4779029
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| Formula |
C29H41NO3
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| Molecular Weight |
451.651
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| Canonical SMILES |
CCC(C)(C)[C@H]1CC[C@@H](CC1)Oc1cc(C)c2ccccc2c1CN1CCC(CC1)C(O)=O
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| InChI |
InChI=1S/C29H41NO3/c1-5-29(3,4)22-10-12-23(13-11-22)33-27-18-20(2)24-8-6-7-9-25(24)26(27)19-30-16-14-21(15-17-30)28(31)32/h6-9,18,21-23H,5,10-17,19H2,1-4H3,(H,31,32)/t22-,23-
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| InChIKey |
QIFBPOKIJCRSGU-YHBQERECSA-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