General Information of the Compound
| Compound ID |
CP0496093
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| Compound Name |
1-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamido)-3-methylbenzyl)azetidine-3-carboxylic acid
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| Structure |
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| Formula |
C27H35N5O3
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| Molecular Weight |
477.609
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| Canonical SMILES |
Cc1cc(CN2CC(C2)C(O)=O)ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1
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| InChI |
InChI=1S/C27H35N5O3/c1-18-11-20(13-31-15-21(16-31)27(34)35)9-10-23(18)30-26(33)24-12-25(29-17-28-24)32(14-19-7-8-19)22-5-3-2-4-6-22/h9-12,17,19,21-22H,2-8,13-16H2,1H3,(H,30,33)(H,34,35)
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| InChIKey |
PSYRPGKNBHSBJV-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: PT01838, Sphingosine 1-phosphate receptor 3
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5