General Information of the Compound
| Compound ID |
CP0452772
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| Compound Name |
(1S,3S)-N1-((5-bromo-1-methyl-1H-indol-3-yl)methyl)-N3-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
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| Structure |
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| Formula |
C27H31BrN4O
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| Molecular Weight |
507.476
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| Canonical SMILES |
COc1ccc2c(C)cc(N[C@H]3CCC[C@@H](C3)NCc3cn(C)c4ccc(Br)cc34)nc2c1
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| InChI |
InChI=1S/C27H31BrN4O/c1-17-11-27(31-25-14-22(33-3)8-9-23(17)25)30-21-6-4-5-20(13-21)29-15-18-16-32(2)26-10-7-19(28)12-24(18)26/h7-12,14,16,20-21,29H,4-6,13,15H2,1-3H3,(H,30,31)/t20-,21-/m0/s1
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| InChIKey |
HGQDAFURKJZBLS-SFTDATJTSA-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