General Information of the Compound
| Compound ID |
CP0576664
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| Compound Name |
[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-yl]boronic acid
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| Structure |
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| Formula |
C29H28BF4NO4S
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| Molecular Weight |
573.417
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| Canonical SMILES |
CC(F)(F)c1cc(F)ccc1-c1sc2cc(ccc2c1Oc1ccc(OCCN2CC[C@@H](CF)C2)cc1)B(O)O
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| InChI |
InChI=1S/C29H28BF4NO4S/c1-29(33,34)25-15-20(32)3-9-23(25)28-27(24-8-2-19(30(36)37)14-26(24)40-28)39-22-6-4-21(5-7-22)38-13-12-35-11-10-18(16-31)17-35/h2-9,14-15,18,36-37H,10-13,16-17H2,1H3/t18-/m0/s1
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| InChIKey |
DDDIGXZNLPIZFG-SFHVURJKSA-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