General Information of the Compound
| Compound ID |
CP0860010
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| Compound Name |
(1R,2R)-1-Amino-1-(6-octyl-1H-benzoimidazol-2-yl)-propan-2-ol TFA
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| Structure |
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| Formula |
C20H30F3N3O3
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| Molecular Weight |
417.472
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| Canonical SMILES |
CCCCCCCCc1ccc2[nH]c([C@@H](N)[C@@H](C)O)nc2c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C18H29N3O.C2HF3O2/c1-3-4-5-6-7-8-9-14-10-11-15-16(12-14)21-18(20-15)17(19)13(2)22;3-2(4,5)1(6)7/h10-13,17,22H,3-9,19H2,1-2H3,(H,20,21);(H,6,7)/t13-,17+;/m1./s1
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| InChIKey |
FDQKRKGHAWJRIM-YNDBEVAQSA-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: PT01779, Sphingosine 1-phosphate receptor 4