General Information of the Compound
| Compound ID |
CP0408850
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| Compound Name |
4-Amino-5-chloro-2-methoxy-benzoic acid 2-{4-[11-(5-dimethylamino-naphthalene-1-sulfonylamino)-undecanoyl]-piperazin-1-yl}-ethyl ester
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| Structure |
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| Formula |
C37H52ClN5O6S
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| Molecular Weight |
730.372
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| Canonical SMILES |
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(CC1)C(=O)CCCCCCCCCCNS(=O)(=O)c1cccc2c(cccc12)N(C)C
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| InChI |
InChI=1S/C37H52ClN5O6S/c1-41(2)33-16-12-15-29-28(33)14-13-17-35(29)50(46,47)40-19-11-9-7-5-4-6-8-10-18-36(44)43-22-20-42(21-23-43)24-25-49-37(45)30-26-31(38)32(39)27-34(30)48-3/h12-17,26-27,40H,4-11,18-25,39H2,1-3H3
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| InChIKey |
XAUQKBCUTHUAFO-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