General Information of the Compound
| Compound ID |
CP0845161
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| Compound Name |
(S)-1-(4-(7-(Cyclohexylmethoxy)heptyl)benzoyl)pyrrolidine-2-carboximidamide Hydrochloride
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| Structure |
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| Formula |
C26H42ClN3O2
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| Molecular Weight |
464.094
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| Canonical SMILES |
Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCOCC2CCCCC2)cc1
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| InChI |
InChI=1S/C26H41N3O2.ClH/c27-25(28)24-13-9-18-29(24)26(30)23-16-14-21(15-17-23)10-5-2-1-3-8-19-31-20-22-11-6-4-7-12-22;/h14-17,22,24H,1-13,18-20H2,(H3,27,28);1H/t24-;/m0./s1
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| InChIKey |
RWQFBLKSIWKPDJ-JIDHJSLPSA-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