General Information of the Compound
| Compound ID |
CP0678039
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| Compound Name |
2-{3-Fluoro-4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ;hydrate (H2O)
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| Structure |
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| Formula |
C25H23FN4O6
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| Molecular Weight |
494.479
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| Canonical SMILES |
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F
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| InChI |
InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-6-19-17(11-15)24(34)28-14(2)27-19)21-8-5-16(12-18(21)26)23(33)29-20(25(35)36)7-9-22(31)32/h1,4-6,8,11-12,20H,7,9-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t20-/m0/s1
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| InChIKey |
ALHCWBKYLHLTEY-FQEVSTJZSA-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