General Information of the Compound
| Compound ID |
CP0560474
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| Compound Name |
9-methyl-6-(3-(3- (methylamino)-1- (thiophen-2- yl)propoxy)phenyl)-2- (trifluoromethyl)- 6,7,8,9-tetrahydro-5H- pyrimido[4,5- e][1,4]diazepin-5-one
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| Structure |
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| Formula |
C23H24F3N5O2S
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| Molecular Weight |
491.539
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| Canonical SMILES |
CNCCC(Oc1cccc(c1)N1CCN(C)c2nc(ncc2C1=O)C(F)(F)F)c1cccs1
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| InChI |
InChI=1S/C23H24F3N5O2S/c1-27-9-8-18(19-7-4-12-34-19)33-16-6-3-5-15(13-16)31-11-10-30(2)20-17(21(31)32)14-28-22(29-20)23(24,25)26/h3-7,12-14,18,27H,8-11H2,1-2H3
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| InChIKey |
MNOIUVGGVHWYLP-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