General Information of the Compound
| Compound ID |
CP0845158
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| Compound Name |
(S)-1-(4-(4-(3-(2-Cyclohexylethyl)phenyl)thiazol-2-yl)benzoyl)pyrrolidine-2-carboximidamide Hydrochloride
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| Structure |
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| Formula |
C29H35ClN4OS
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| Molecular Weight |
523.146
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| Canonical SMILES |
Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)cs2)cc1
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| InChI |
InChI=1S/C29H34N4OS.ClH/c30-27(31)26-10-5-17-33(26)29(34)23-15-13-22(14-16-23)28-32-25(19-35-28)24-9-4-8-21(18-24)12-11-20-6-2-1-3-7-20;/h4,8-9,13-16,18-20,26H,1-3,5-7,10-12,17H2,(H3,30,31);1H/t26-;/m0./s1
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| InChIKey |
QZYNKVNLISRZJT-SNYZSRNZSA-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: PT01766, Sphingosine kinase 1
Protein ID: PT03502, Sphingosine kinase 2