General Information of the Compound
| Compound ID |
CP0942117
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| Compound Name |
2-({[3-(1H-1,3-Benzodiazol-2-yl)propyl]amino}methyl)-N-[(3,5-difluoropyridin-2-yl)methyl]-1,3-thiazole-4-carboxamide dihydrochloride
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| Structure |
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| Formula |
C21H22Cl2F2N6OS
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| Molecular Weight |
515.417
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| Canonical SMILES |
Cl.Cl.O=C(NCc1ncc(F)cc1F)c1csc(CNCCCc2nc3ccccc3[nH]2)n1
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| InChI |
InChI=1S/C21H20F2N6OS.2ClH/c22-13-8-14(23)17(25-9-13)10-26-21(30)18-12-31-20(29-18)11-24-7-3-6-19-27-15-4-1-2-5-16(15)28-19;;/h1-2,4-5,8-9,12,24H,3,6-7,10-11H2,(H,26,30)(H,27,28);2*1H
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| InChIKey |
FLCQOSUVANGBHH-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