General Information of the Compound
| Compound ID |
CP0344492
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| Compound Name |
1-[(2R,4S)-4-(dimethylamino)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]urea
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| Structure |
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| Formula |
C29H41FN8O
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| Molecular Weight |
536.7
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| Canonical SMILES |
CCc1cc(NC(=O)N[C@H](C)C[C@@H](N(C)C)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(c1)-c1nnnn1C
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| InChI |
InChI=1S/C29H41FN8O/c1-6-21-16-24(28-33-34-35-37(28)5)18-26(17-21)32-29(39)31-20(2)14-27(36(3)4)38-13-7-8-23(19-38)15-22-9-11-25(30)12-10-22/h9-12,16-18,20,23,27H,6-8,13-15,19H2,1-5H3,(H2,31,32,39)/t20-,23+,27+/m1/s1
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| InChIKey |
FGWVPTQNIIZCGL-CGHRXAFASA-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