General Information of the Compound
| Compound ID |
CP0452770
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| Compound Name |
(1S,3S)-N1-(2-chloro-4-(methylsulfonyl)benzyl)-N3-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
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| Structure |
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| Formula |
C25H30ClN3O3S
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| Molecular Weight |
488.053
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| Canonical SMILES |
COc1ccc2c(C)cc(N[C@H]3CCC[C@@H](C3)NCc3ccc(cc3Cl)S(C)(=O)=O)nc2c1
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| InChI |
InChI=1S/C25H30ClN3O3S/c1-16-11-25(29-24-13-20(32-2)8-10-22(16)24)28-19-6-4-5-18(12-19)27-15-17-7-9-21(14-23(17)26)33(3,30)31/h7-11,13-14,18-19,27H,4-6,12,15H2,1-3H3,(H,28,29)/t18-,19-/m0/s1
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| InChIKey |
VMQFUMMMSSYUEF-OALUTQOASA-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