General Information of the Compound
| Compound ID |
CP0955178
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| Compound Name |
2-(5-methyl-4-(4-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl)-1H-pyrazol-1-yl)pyrrolo[1,2-f][1,2,4]triazin-4(3H)-one
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| Structure |
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| Formula |
C18H16F3N9O2S
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| Molecular Weight |
479.448
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| Canonical SMILES |
Cc1c(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
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| InChI |
InChI=1S/C18H16F3N9O2S/c1-10-11(9-22-30(10)16-23-13(31)12-3-2-4-29(12)26-16)14(32)27-5-7-28(8-6-27)17-25-24-15(33-17)18(19,20)21/h2-4,9H,5-8H2,1H3,(H,23,26,31)
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| InChIKey |
XYHXHVVVRNMXHQ-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