General Information of the Compound
| Compound ID |
CP0538682
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| Compound Name |
CHEMBL3716231
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| Formula |
C20H26F3N5O
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| Molecular Weight |
409.456
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| Canonical SMILES |
COCCN1C[C@H]2[C@@H](C1)[C@@H]2c1cc(nn1C(C)C)-c1cnc(N)c(c1)C(F)(F)F
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| InChI |
InChI=1S/C20H26F3N5O/c1-11(2)28-17(18-13-9-27(4-5-29-3)10-14(13)18)7-16(26-28)12-6-15(20(21,22)23)19(24)25-8-12/h6-8,11,13-14,18H,4-5,9-10H2,1-3H3,(H2,24,25)/t13-,14+,18+
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| InChIKey |
BRXQBCVQQFZSJH-UOIKSKOESA-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
Protein ID: PT02542, Mitogen-activated protein kinase kinase kinase 12