General Information of the Compound
| Compound ID |
CP0948127
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| Compound Name |
6-[2-(4-chlorophenylsulfanyl)acetyl]-3-methoxy-2-[(S)-1-(4-trifluoromethylphenyl)ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
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| Structure |
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| Formula |
C25H24ClF3N4O3S
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| Molecular Weight |
553.006
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| Canonical SMILES |
COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)CSc1ccc(Cl)cc1)CC2
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| InChI |
InChI=1S/C25H24ClF3N4O3S/c1-15(16-3-5-17(6-4-16)25(27,28)29)30-24-31-21-11-12-32(13-20(21)23(35)33(24)36-2)22(34)14-37-19-9-7-18(26)8-10-19/h3-10,15H,11-14H2,1-2H3,(H,30,31)/t15-/m0/s1
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| InChIKey |
NRCGHCDQRHLLQE-HNNXBMFYSA-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