General Information of the Compound
| Compound ID |
CP0073854
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| Compound Name |
(S)-N1-(5-(3-aminoisoquinolin-6-yl)thiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
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| Structure |
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| Formula |
C22H20F3N5S
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| Molecular Weight |
443.498
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| Canonical SMILES |
N[C@H](CNc1ncc(s1)-c1ccc2cnc(N)cc2c1)Cc1ccc(cc1)C(F)(F)F
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| InChI |
InChI=1S/C22H20F3N5S/c23-22(24,25)17-5-1-13(2-6-17)7-18(26)11-29-21-30-12-19(31-21)14-3-4-15-10-28-20(27)9-16(15)8-14/h1-6,8-10,12,18H,7,11,26H2,(H2,27,28)(H,29,30)/t18-/m0/s1
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| InChIKey |
XLMDNKMMDBSPSJ-SFHVURJKSA-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