General Information of the Compound
| Compound ID |
CP0405537
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| Compound Name |
(3S)-3-[4-[[(3S)-6-cyano-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
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| Structure |
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| Formula |
C22H19NO5
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| Molecular Weight |
377.396
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| Canonical SMILES |
CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(cc3O2)C#N)cc1
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| InChI |
InChI=1S/C22H19NO5/c1-2-3-17(11-22(24)25)16-5-7-18(8-6-16)26-13-19-14-27-20-9-4-15(12-23)10-21(20)28-19/h4-10,17,19H,11,13-14H2,1H3,(H,24,25)/t17-,19-/m0/s1
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| InChIKey |
QSGDJVVBKFHFMV-HKUYNNGSSA-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