General Information of the Compound
| Compound ID |
CP0924813
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| Compound Name |
(3R)-1-(6-{5-[(Benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}-8-fluoroquinolin-4-yl)piperidin-3-amine
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| Structure |
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| Formula |
C29H29FN6
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| Molecular Weight |
480.591
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| Canonical SMILES |
N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(CNCc6ccccc6)cc45)cc23)C1
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| InChI |
InChI=1S/C29H29FN6/c30-26-13-21(12-24-27(8-9-33-28(24)26)36-10-4-7-22(31)18-36)25-17-35-29-23(25)11-20(16-34-29)15-32-14-19-5-2-1-3-6-19/h1-3,5-6,8-9,11-13,16-17,22,32H,4,7,10,14-15,18,31H2,(H,34,35)/t22-/m1/s1
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| InChIKey |
BZQNGAOLGDUCQF-JOCHJYFZSA-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: PT01592, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Protein ID: PT01056, Dual specificity tyrosine-phosphorylation-regulated kinase 1B