General Information of the Compound
| Compound ID |
CP0540671
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| Compound Name |
3-[4-(5-bromothiophen-2-yl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
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| Structure |
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| Formula |
C24H21BrN4O2S
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| Molecular Weight |
509.429
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| Canonical SMILES |
OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Br)s1)-c1ccc(cc1)C1CCNCC1
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| InChI |
InChI=1S/C24H21BrN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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| InChIKey |
PMNCBJQDLABIHY-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