General Information of the Compound
| Compound ID |
CP0308614
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| Compound Name |
1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
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| Structure |
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| Formula |
C22H20F3N7O
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| Molecular Weight |
455.444
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| Canonical SMILES |
Cc1ccc(cc1NC(=O)Nc1cccc(c1)C(F)(F)F)C1=Nc2c(N)ncnc2NCC1
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| InChI |
InChI=1S/C22H20F3N7O/c1-12-5-6-13(16-7-8-27-20-18(31-16)19(26)28-11-29-20)9-17(12)32-21(33)30-15-4-2-3-14(10-15)22(23,24)25/h2-6,9-11H,7-8H2,1H3,(H2,30,32,33)(H3,26,27,28,29)
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| InChIKey |
MDHJZTYSOIXDLA-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