General Information of the Compound
| Compound ID |
CP0469849
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| Compound Name |
3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamido)benzylamino)propanoic acid
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| Structure |
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| Formula |
C25H33N5O3
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| Molecular Weight |
451.571
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| Canonical SMILES |
OC(=O)CCNCc1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
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| InChI |
InChI=1S/C25H33N5O3/c31-24(32)12-13-26-15-18-8-10-20(11-9-18)29-25(33)22-14-23(28-17-27-22)30(16-19-6-7-19)21-4-2-1-3-5-21/h8-11,14,17,19,21,26H,1-7,12-13,15-16H2,(H,29,33)(H,31,32)
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| InChIKey |
ORHOSJNREFXVLJ-UHFFFAOYSA-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: PT01780, Sphingosine 1-phosphate receptor 5