General Information of the Compound
| Compound ID |
CP0881005
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| Compound Name |
2-(4-{[Allyl-(2-amino-4-hydroxy-quinazolin-6-yl)-amino]-methyl}-benzoylamino)-pentanedioic acid
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| Structure |
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| Formula |
C24H25N5O6
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| Molecular Weight |
479.493
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| Canonical SMILES |
C=CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(O)c2c1
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| InChI |
InChI=1S/C24H25N5O6/c1-2-11-29(16-7-8-18-17(12-16)22(33)28-24(25)27-18)13-14-3-5-15(6-4-14)21(32)26-19(23(34)35)9-10-20(30)31/h2-8,12,19H,1,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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| InChIKey |
ZDYSPUULHLHBBG-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