General Information of the Compound
| Compound ID |
CP0544860
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| Compound Name |
3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-chlorophenyl]-1-(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
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| Structure |
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| Formula |
C29H36ClN9S
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| Molecular Weight |
578.19
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| Canonical SMILES |
CC(C)(C)c1cc2ncnc(-n3nc(Nc4ccc(N5CCN(CC5)C5CC6CCC5C6)c(Cl)c4)nc3N)c2s1
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| InChI |
InChI=1S/C29H36ClN9S/c1-29(2,3)24-15-21-25(40-24)26(33-16-32-21)39-27(31)35-28(36-39)34-19-6-7-22(20(30)14-19)37-8-10-38(11-9-37)23-13-17-4-5-18(23)12-17/h6-7,14-18,23H,4-5,8-13H2,1-3H3,(H3,31,34,35,36)
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| InChIKey |
MBRAACMFVDEVED-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