General Information of the Compound
| Compound ID |
CP0564437
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| Compound Name |
2-[4-[4-(aminomethyl)-8-(difluoromethyl)-1-oxo-2H-phthalazin-6-yl]-2-methylpyrazol-3-yl]-1-benzothiophene-3-carbonitrile
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| Structure |
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| Formula |
C23H16F2N6OS
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| Molecular Weight |
462.485
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| Canonical SMILES |
Cn1ncc(c1-c1sc2ccccc2c1C#N)-c1cc(C(F)F)c2c(c1)c(CN)n[nH]c2=O
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| InChI |
InChI=1S/C23H16F2N6OS/c1-31-20(21-15(8-26)12-4-2-3-5-18(12)33-21)16(10-28-31)11-6-13-17(9-27)29-30-23(32)19(13)14(7-11)22(24)25/h2-7,10,22H,9,27H2,1H3,(H,30,32)
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| InChIKey |
RSTICELGAGSITL-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