General Information of the Compound
| Compound ID |
CP0951544
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| Compound Name |
2-(2-{[3-(1H-1,3-Benzodiazol-2-yl)propyl]amino}ethyl)-N-[(3-fluoropyridin-2-yl)methyl]-1,3-thiazole-4-carboxamide trihydrochloride
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| Structure |
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| Formula |
C22H26Cl3FN6OS
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| Molecular Weight |
547.915
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| Canonical SMILES |
Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CCNCCCc2nc3ccccc3[nH]2)n1
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| InChI |
InChI=1S/C22H23FN6OS.3ClH/c23-15-5-3-11-25-18(15)13-26-22(30)19-14-31-21(29-19)9-12-24-10-4-8-20-27-16-6-1-2-7-17(16)28-20;;;/h1-3,5-7,11,14,24H,4,8-10,12-13H2,(H,26,30)(H,27,28);3*1H
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| InChIKey |
NGUAWTLCZWRVOO-UHFFFAOYSA-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