General Information of the Compound
| Compound ID |
CP0440214
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| Compound Name |
2-{4-[(2-Carbamoyl-4-chloro-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ; hydrate
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| Structure |
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| Formula |
C26H23ClN4O6
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| Molecular Weight |
522.945
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| Canonical SMILES |
NC(=O)c1cc(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/C26H23ClN4O6/c1-2-11-31(14-15-3-8-20-18(12-15)19(27)13-22(29-20)24(28)34)17-6-4-16(5-7-17)25(35)30-21(26(36)37)9-10-23(32)33/h1,3-8,12-13,21H,9-11,14H2,(H2,28,34)(H,30,35)(H,32,33)(H,36,37)/t21-/m0/s1
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| InChIKey |
PHSPYUDMGUNGMY-NRFANRHFSA-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