General Information of the Compound
| Compound ID |
CP0116703
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| Compound Name |
3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)-1,2,4-triazole-3,5-diamine
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| Structure |
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| Formula |
C28H30N10S
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| Molecular Weight |
538.685
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| Canonical SMILES |
Nc1nc(Nc2ccc(cc2)N2CCN(CC2)C2CC3CCC2C3)nn1-c1ncnc2c3cccnc3sc12
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| InChI |
InChI=1S/C28H30N10S/c29-27-34-28(35-38(27)25-24-23(31-16-32-25)21-2-1-9-30-26(21)39-24)33-19-5-7-20(8-6-19)36-10-12-37(13-11-36)22-15-17-3-4-18(22)14-17/h1-2,5-9,16-18,22H,3-4,10-15H2,(H3,29,33,34,35)
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| InChIKey |
QUINNBRCPUVYIH-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