General Information of the Compound
| Compound ID |
CP0450825
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| Compound Name |
3-[[2,3-dichloro-4-(2-cyclopropylethynyl)phenyl]methyl]-1-methyl-1-[1-[5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]urea
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| Structure |
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| Formula |
C33H35Cl2N5O
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| Molecular Weight |
588.583
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| Canonical SMILES |
CN(C1CCN(CC1)C1CCc2cc(ccc12)-c1cc(C)ncn1)C(=O)NCc1ccc(C#CC2CC2)c(Cl)c1Cl
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| InChI |
InChI=1S/C33H35Cl2N5O/c1-21-17-29(38-20-37-21)25-9-11-28-24(18-25)10-12-30(28)40-15-13-27(14-16-40)39(2)33(41)36-19-26-8-7-23(31(34)32(26)35)6-5-22-3-4-22/h7-9,11,17-18,20,22,27,30H,3-4,10,12-16,19H2,1-2H3,(H,36,41)
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| InChIKey |
CVPADFGQQVOCMQ-UHFFFAOYSA-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