General Information of the Compound
| Compound ID |
CP0538083
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| Compound Name |
3-(3-chloro-4-fluorophenyl)-1-[(1R,3R)-3-(3-cyanophenyl)cyclopentyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
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| Structure |
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| Formula |
C27H33ClFN5O
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| Molecular Weight |
498.046
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| Canonical SMILES |
CN1CCN(CCCN([C@@H]2CC[C@H](C2)c2cccc(c2)C#N)C(=O)Nc2ccc(F)c(Cl)c2)CC1
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| InChI |
InChI=1S/C27H33ClFN5O/c1-32-12-14-33(15-13-32)10-3-11-34(27(35)31-23-7-9-26(29)25(28)18-23)24-8-6-22(17-24)21-5-2-4-20(16-21)19-30/h2,4-5,7,9,16,18,22,24H,3,6,8,10-15,17H2,1H3,(H,31,35)/t22-,24-/m1/s1
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| InChIKey |
KIHMJDSKWULNPW-ISKFKSNPSA-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