General Information of the Compound
| Compound ID |
CP0947325
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| Compound Name |
2-{2,6-Difluoro-4-[methyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid ;hydrate (1.25H2O)
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| Structure |
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| Formula |
C23H22F2N4O6
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| Molecular Weight |
488.447
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| Canonical SMILES |
Cc1nc(O)c2cc(CN(C)c3cc(F)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)ccc2n1
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| InChI |
InChI=1S/C23H22F2N4O6/c1-11-26-17-4-3-12(7-14(17)21(32)27-11)10-29(2)13-8-15(24)20(16(25)9-13)22(33)28-18(23(34)35)5-6-19(30)31/h3-4,7-9,18H,5-6,10H2,1-2H3,(H,28,33)(H,30,31)(H,34,35)(H,26,27,32)/t18-/m0/s1
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| InChIKey |
CZFXWGOXZLGTJI-SFHVURJKSA-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