General Information of the Compound
| Compound ID |
CP0445770
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| Compound Name |
1-[3-Ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{(3S,4S)-1-[2-(4-fluoro-phenyl)-ethyl]-4-trifluoromethyl-piperidin-3-ylmethyl}-urea
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| Structure |
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| Formula |
C26H31F4N7O
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| Molecular Weight |
533.574
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| Canonical SMILES |
CCc1cc(NC(=O)NC[C@H]2CN(CCc3ccc(F)cc3)CC[C@@H]2C(F)(F)F)cc(c1)-c1nnnn1C
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| InChI |
InChI=1S/C26H31F4N7O/c1-3-17-12-19(24-33-34-35-36(24)2)14-22(13-17)32-25(38)31-15-20-16-37(11-9-23(20)26(28,29)30)10-8-18-4-6-21(27)7-5-18/h4-7,12-14,20,23H,3,8-11,15-16H2,1-2H3,(H2,31,32,38)/t20-,23-/m0/s1
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| InChIKey |
PIGWHTLHRNYGHV-REWPJTCUSA-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