General Information of the Compound
| Compound ID |
CP0109498
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| Compound Name |
1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
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| Structure |
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| Formula |
C21H18F3N7O
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| Molecular Weight |
441.417
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| Canonical SMILES |
Nc1ncnc2NCCC(=Nc12)c1ccc(NC(=O)Nc2ccc(cc2)C(F)(F)F)cc1
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| InChI |
InChI=1S/C21H18F3N7O/c22-21(23,24)13-3-7-15(8-4-13)30-20(32)29-14-5-1-12(2-6-14)16-9-10-26-19-17(31-16)18(25)27-11-28-19/h1-8,11H,9-10H2,(H2,29,30,32)(H3,25,26,27,28)
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| InChIKey |
GACBELOLIOXYRT-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