General Information of the Compound
| Compound ID |
CP0538085
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| Compound Name |
1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]urea
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| Structure |
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| Formula |
C28H31F4N5O
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| Molecular Weight |
529.582
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| Canonical SMILES |
CN1CCN(CCN([C@@H]2CC[C@@]3(C[C@H]23)c2cccc(c2)C#N)C(=O)Nc2ccc(F)c(c2)C(F)(F)F)CC1
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| InChI |
InChI=1S/C28H31F4N5O/c1-35-9-11-36(12-10-35)13-14-37(26(38)34-21-5-6-24(29)22(16-21)28(30,31)32)25-7-8-27(17-23(25)27)20-4-2-3-19(15-20)18-33/h2-6,15-16,23,25H,7-14,17H2,1H3,(H,34,38)/t23-,25-,27-/m1/s1
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| InChIKey |
HDFATZWMVJFIFI-DFZDUAMZSA-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