General Information of the Compound
| Compound ID |
CP0072336
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| Compound Name |
3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-chlorophenyl]-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
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| Structure |
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| Formula |
C25H28ClN9S
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| Molecular Weight |
522.082
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| Canonical SMILES |
Nc1nc(Nc2ccc(N3CCN(CC3)C3CC4CCC3C4)c(Cl)c2)nn1-c1ncnc2sccc12
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| InChI |
InChI=1S/C25H28ClN9S/c26-19-13-17(30-25-31-24(27)35(32-25)22-18-5-10-36-23(18)29-14-28-22)3-4-20(19)33-6-8-34(9-7-33)21-12-15-1-2-16(21)11-15/h3-5,10,13-16,21H,1-2,6-9,11-12H2,(H3,27,30,31,32)
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| InChIKey |
VZOLHGIHSNGTLK-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