General Information of the Compound
| Compound ID |
CP0122579
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| Compound Name |
1-(1-(3-(5-(methylsulfonyl)-3-(3-(2-(octahydroisoquinolin-2(1H)-yl)ethylthio)-4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)pyrrolidin-2-one
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| Structure |
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| Formula |
C37H53F3N6O3S2
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| Molecular Weight |
750.998
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| Canonical SMILES |
CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCN2CCC3CCCCC3C2)c1)C(F)(F)F
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| InChI |
InChI=1S/C37H53F3N6O3S2/c1-51(48,49)44-21-14-33-31(26-44)36(41-46(33)17-5-15-42-19-12-30(13-20-42)45-16-4-8-35(45)47)28-9-10-32(37(38,39)40)34(24-28)50-23-22-43-18-11-27-6-2-3-7-29(27)25-43/h9-10,24,27,29-30H,2-8,11-23,25-26H2,1H3
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| InChIKey |
YDBRDSDKSOYGNU-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