General Information of the Compound
| Compound ID |
CP0558710
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| Compound Name |
3-[(1S)-1-[2,3-dichloro-4-(2-cyclopropylethynyl)phenyl]ethyl]-1-[3,3-dimethyl-1-[5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]-1-methylurea
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| Structure |
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| Formula |
C36H41Cl2N5O
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| Molecular Weight |
630.664
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| Canonical SMILES |
C[C@H](NC(=O)N(C)C1CCN(CC1(C)C)C1CCc2cc(ccc12)-c1cc(C)ncn1)c1ccc(C#CC2CC2)c(Cl)c1Cl
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| InChI |
InChI=1S/C36H41Cl2N5O/c1-22-18-30(40-21-39-22)27-11-14-29-26(19-27)12-15-31(29)43-17-16-32(36(3,4)20-43)42(5)35(44)41-23(2)28-13-10-25(33(37)34(28)38)9-8-24-6-7-24/h10-11,13-14,18-19,21,23-24,31-32H,6-7,12,15-17,20H2,1-5H3,(H,41,44)/t23-,31?,32?/m0/s1
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| InChIKey |
NPBBXOURHQLZNG-RLNLBNDISA-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