General Information of the Compound
| Compound ID |
CP0462328
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| Compound Name |
3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3,5-difluorophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
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| Structure |
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| Formula |
C27H32ClF3N4O
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| Molecular Weight |
521.027
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| Canonical SMILES |
CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@H]23)c2cc(F)cc(F)c2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
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| InChI |
InChI=1S/C27H32ClF3N4O/c1-33-9-11-34(12-10-33)7-2-8-35(26(36)32-21-3-4-24(31)23(28)16-21)25-5-6-27(17-22(25)27)18-13-19(29)15-20(30)14-18/h3-4,13-16,22,25H,2,5-12,17H2,1H3,(H,32,36)/t22-,25-,27-/m1/s1
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| InChIKey |
XVMIPCZPIBRRNE-AVPJRLCVSA-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