General Information of the Compound
| Compound ID |
CP0499697
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| Compound Name |
2-[3-chloro-4-[3-[5-(dithiolan-3-yl)pentanoyl-methylamino]propoxy]phenyl]acetic acid
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| Structure |
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| Formula |
C20H28ClNO4S2
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| Molecular Weight |
446.034
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| Canonical SMILES |
CN(CCCOc1ccc(CC(O)=O)cc1Cl)C(=O)CCCCC1CCSS1
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| InChI |
InChI=1S/C20H28ClNO4S2/c1-22(19(23)6-3-2-5-16-9-12-27-28-16)10-4-11-26-18-8-7-15(13-17(18)21)14-20(24)25/h7-8,13,16H,2-6,9-12,14H2,1H3,(H,24,25)
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| InChIKey |
XPNAZTPQGGWZEY-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