General Information of the Compound
| Compound ID |
CP0502292
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| Compound Name |
2-{4-[(4-Methoxy-2-methyl-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ; hydrate
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| Structure |
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| Formula |
C27H27N3O6
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| Molecular Weight |
489.528
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| Canonical SMILES |
COc1cc(C)nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc12
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| InChI |
InChI=1S/C27H27N3O6/c1-4-13-30(16-18-5-10-22-21(15-18)24(36-3)14-17(2)28-22)20-8-6-19(7-9-20)26(33)29-23(27(34)35)11-12-25(31)32/h1,5-10,14-15,23H,11-13,16H2,2-3H3,(H,29,33)(H,31,32)(H,34,35)/t23-/m0/s1
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| InChIKey |
MSCWBOSYPSZDME-QHCPKHFHSA-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