General Information of the Compound
| Compound ID |
CP0495172
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| Compound Name |
2-{4-[(4-Chloro-2-ethyl-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ; hydrate
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| Structure |
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| Formula |
C27H26ClN3O5
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| Molecular Weight |
507.974
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| Canonical SMILES |
CCc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
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| InChI |
InChI=1S/C27H26ClN3O5/c1-3-13-31(16-17-5-10-23-21(14-17)22(28)15-19(4-2)29-23)20-8-6-18(7-9-20)26(34)30-24(27(35)36)11-12-25(32)33/h1,5-10,14-15,24H,4,11-13,16H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t24-/m0/s1
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| InChIKey |
BUWYOYYEABKGMF-DEOSSOPVSA-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