General Information of the Compound
| Compound ID |
CP0416440
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| Compound Name |
3-[(1S)-1-[2,3-dichloro-4-(2-cyclopropylethynyl)phenyl]ethyl]-1-[1-(2,3-dihydro-1H-inden-1-yl)piperidin-4-yl]-1-methylurea
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| Structure |
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| Formula |
C29H33Cl2N3O
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| Molecular Weight |
510.509
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| Canonical SMILES |
C[C@H](NC(=O)N(C)C1CCN(CC1)C1CCc2ccccc12)c1ccc(C#CC2CC2)c(Cl)c1Cl
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| InChI |
InChI=1S/C29H33Cl2N3O/c1-19(24-13-11-22(27(30)28(24)31)10-9-20-7-8-20)32-29(35)33(2)23-15-17-34(18-16-23)26-14-12-21-5-3-4-6-25(21)26/h3-6,11,13,19-20,23,26H,7-8,12,14-18H2,1-2H3,(H,32,35)/t19-,26?/m0/s1
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| InChIKey |
RZBGNFCGDXVKIZ-SXMXNQBWSA-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