General Information of the Compound
| Compound ID |
CP0916072
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| Compound Name |
2-{2,6-Difluoro-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 |
C25H22F2N4O6
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| Molecular Weight |
512.469
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| Canonical SMILES |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cc(F)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
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| InChI |
InChI=1S/C25H22F2N4O6/c1-3-8-31(12-14-4-5-19-16(9-14)23(34)29-13(2)28-19)15-10-17(26)22(18(27)11-15)24(35)30-20(25(36)37)6-7-21(32)33/h1,4-5,9-11,20H,6-8,12H2,2H3,(H,30,35)(H,32,33)(H,36,37)(H,28,29,34)/t20-/m0/s1
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| InChIKey |
RNBKLLRHZMICDI-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