General Information of the Compound
| Compound ID |
CP0524313
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| Compound Name |
(4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-bromophenyl)-1-(2-chlorophenyl)-1H-pyrazol-3-yl)(4-(2,3-dimethylphenyl)piperazin-1-yl)methanone
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| Structure |
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| Formula |
C31H29BrClN7O
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| Molecular Weight |
630.978
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| Canonical SMILES |
Cc1cccc(N2CCN(CC2)C(=O)c2nn(c(c2Cn2cncn2)-c2ccc(Br)cc2)-c2ccccc2Cl)c1C
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| InChI |
InChI=1S/C31H29BrClN7O/c1-21-6-5-9-27(22(21)2)37-14-16-38(17-15-37)31(41)29-25(18-39-20-34-19-35-39)30(23-10-12-24(32)13-11-23)40(36-29)28-8-4-3-7-26(28)33/h3-13,19-20H,14-18H2,1-2H3
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| InChIKey |
QZMCMRPFTDOMHL-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