General Information of the Compound
| Compound ID |
CP0916080
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| Compound Name |
6-(4-((1s,4s)-4-aminocyclohexylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)isoquinolin-1(2H)-one
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| Formula |
C20H21F3N6O
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| Molecular Weight |
418.423
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| Canonical SMILES |
N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(=O)[nH]ccc4c3)ncc2C(F)(F)F)CC1
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| InChI |
InChI=1S/C20H21F3N6O/c21-20(22,23)16-10-26-19(29-17(16)27-13-3-1-12(24)2-4-13)28-14-5-6-15-11(9-14)7-8-25-18(15)30/h5-10,12-13H,1-4,24H2,(H,25,30)(H2,26,27,28,29)/t12-,13+
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| InChIKey |
RMRTXLQZCLZOKS-BETUJISGSA-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: PT00888, Mast/stem cell growth factor receptor Kit
Protein ID: PT01204, Receptor-type tyrosine-protein kinase FLT3