General Information of the Compound
| Compound ID |
CP0440223
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| Compound Name |
2-{4-[(4-Cyano-2-methyl-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ; hydrate
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| Structure |
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| Formula |
C27H24N4O5
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| Molecular Weight |
484.512
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| Canonical SMILES |
Cc1cc(C#N)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/C27H24N4O5/c1-3-12-31(16-18-4-9-23-22(14-18)20(15-28)13-17(2)29-23)21-7-5-19(6-8-21)26(34)30-24(27(35)36)10-11-25(32)33/h1,4-9,13-14,24H,10-12,16H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t24-/m0/s1
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| InChIKey |
VKKKLUOMJTTXTH-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