General Information of the Compound
| Compound ID |
CP0416438
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| Compound Name |
3-[(1S)-1-[2,3-dichloro-4-(2-cyclopropylethynyl)phenyl]propyl]-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 |
C35H39Cl2N5O
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| Molecular Weight |
616.637
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| Canonical SMILES |
CC[C@H](NC(=O)N(C)C1CCN(CC1)C1CCc2cc(ccc12)-c1cc(C)ncn1)c1ccc(C#CC2CC2)c(Cl)c1Cl
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| InChI |
InChI=1S/C35H39Cl2N5O/c1-4-30(29-13-9-24(33(36)34(29)37)8-7-23-5-6-23)40-35(43)41(3)27-15-17-42(18-16-27)32-14-11-25-20-26(10-12-28(25)32)31-19-22(2)38-21-39-31/h9-10,12-13,19-21,23,27,30,32H,4-6,11,14-18H2,1-3H3,(H,40,43)/t30-,32?/m0/s1
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| InChIKey |
WAKVEHCFMGIOLJ-TZYYSAMKSA-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