General Information of the Compound
| Compound ID |
CP0435727
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| Compound Name |
(2S)-2-[3-[3-propyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
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| Structure |
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| Formula |
C24H27ClF3N5O2
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| Molecular Weight |
509.96
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| Canonical SMILES |
Cl.CCCc1cc(ccc1OCc1ccc(cc1)C(F)(F)F)-c1noc(n1)[C@@H]1CCCN1C(N)=N
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| InChI |
InChI=1S/C24H26F3N5O2.ClH/c1-2-4-16-13-17(21-30-22(34-31-21)19-5-3-12-32(19)23(28)29)8-11-20(16)33-14-15-6-9-18(10-7-15)24(25,26)27;/h6-11,13,19H,2-5,12,14H2,1H3,(H3,28,29);1H/t19-;/m0./s1
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| InChIKey |
FENMZFYLMVWDNW-FYZYNONXSA-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: PT01765, Sphingosine kinase 2