General Information of the Compound
| Compound ID |
CP0912408
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| Compound Name |
2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
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| Structure |
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| Formula |
C22H21Cl2N3O2
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| Molecular Weight |
430.335
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| Canonical SMILES |
C[C@H]1c2cccc(-c3cn[nH]c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
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| InChI |
InChI=1S/C22H21Cl2N3O2/c1-13-16-4-2-5-17(14-10-25-26-11-14)18(16)8-15(12-28)27(13)22(29)9-19-20(23)6-3-7-21(19)24/h2-7,10-11,13,15,28H,8-9,12H2,1H3,(H,25,26)/t13-,15+/m0/s1
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| InChIKey |
GTKPERCIOSBVNI-DZGCQCFKSA-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