General Information of the Compound
| Compound ID |
CP0123027
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| Compound Name |
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]benzoic acid
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| Structure |
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| Formula |
C26H20F2N2O3
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| Molecular Weight |
446.453
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| Canonical SMILES |
C[C@@H](N(Cc1cccc(c1)C(O)=O)C(=O)c1cc2ccccc2cn1)c1ccc(F)cc1F
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| InChI |
InChI=1S/C26H20F2N2O3/c1-16(22-10-9-21(27)13-23(22)28)30(15-17-5-4-8-19(11-17)26(32)33)25(31)24-12-18-6-2-3-7-20(18)14-29-24/h2-14,16H,15H2,1H3,(H,32,33)/t16-/m1/s1
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| InChIKey |
OARRBQQQHFQKSE-MRXNPFEDSA-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