General Information of the Compound
| Compound ID |
CP0913490
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| Compound Name |
2-{4-[(2-Amino-5-chloro-4-hydroxy-quinazolin-6-ylamino)-methyl]-benzoylamino}-pentanedioic acid
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| Structure |
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| Formula |
C21H20ClN5O6
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| Molecular Weight |
473.873
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| Canonical SMILES |
Nc1nc(O)c2c(Cl)c(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
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| InChI |
InChI=1S/C21H20ClN5O6/c22-17-13(6-5-12-16(17)19(31)27-21(23)26-12)24-9-10-1-3-11(4-2-10)18(30)25-14(20(32)33)7-8-15(28)29/h1-6,14,24H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H3,23,26,27,31)
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| InChIKey |
GBFUWHPCXNMVFC-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