General Information of the Compound
| Compound ID |
CP0450826
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| Compound Name |
3-[(1S)-1-(4-amino-2,3-dichlorophenyl)ethyl]-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 |
C29H34Cl2N6O
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| Molecular Weight |
553.538
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| Canonical SMILES |
C[C@H](NC(=O)N(C)C1CCN(CC1)C1CCc2cc(ccc12)-c1cc(C)ncn1)c1ccc(N)c(Cl)c1Cl
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| InChI |
InChI=1S/C29H34Cl2N6O/c1-17-14-25(34-16-33-17)20-4-6-23-19(15-20)5-9-26(23)37-12-10-21(11-13-37)36(3)29(38)35-18(2)22-7-8-24(32)28(31)27(22)30/h4,6-8,14-16,18,21,26H,5,9-13,32H2,1-3H3,(H,35,38)/t18-,26?/m0/s1
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| InChIKey |
LMHHQAIMGVNDIH-MDYZWHIJSA-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