General Information of the Compound
| Compound ID |
CP0886430
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| Compound Name |
2-(4-{[(2-Amino-4-hydroxy-5-methyl-quinazolin-6-yl)-methyl-amino]-methyl}-benzoylamino)-pentanedioic acid
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| Structure |
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| Formula |
C23H25N5O6
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| Molecular Weight |
467.482
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| Canonical SMILES |
Cc1c(N(C)Cc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(O)c12
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| InChI |
InChI=1S/C23H25N5O6/c1-12-17(9-7-15-19(12)21(32)27-23(24)26-15)28(2)11-13-3-5-14(6-4-13)20(31)25-16(22(33)34)8-10-18(29)30/h3-7,9,16H,8,10-11H2,1-2H3,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)
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| InChIKey |
OLONLVVONCLGDP-UHFFFAOYSA-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
Protein ID: PT01651, Dihydrofolate reductase
Protein ID: PT01883, Thymidylate synthase