General Information of the Compound
| Compound ID |
CP0897090
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| Compound Name |
2-{4-[(2-Amino-4-chloro-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-pentanedioic acid hydrochloride hydrate
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| Structure |
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| Formula |
C25H23Cl2FN4O5
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| Molecular Weight |
549.386
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| Canonical SMILES |
C#CCN(Cc1ccc2nc(N)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1.Cl
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| InChI |
InChI=1S/C25H22ClFN4O5.ClH/c1-2-9-31(13-14-3-6-20-17(10-14)18(26)12-22(28)29-20)15-4-5-16(19(27)11-15)24(34)30-21(25(35)36)7-8-23(32)33;/h1,3-6,10-12,21H,7-9,13H2,(H2,28,29)(H,30,34)(H,32,33)(H,35,36);1H/t21-;/m0./s1
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| InChIKey |
XMZHKDJVZVZQBR-BOXHHOBZSA-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