General Information of the Compound
| Compound ID |
CP0395506
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| Compound Name |
2-{4-[(2,4-Diamino-quinazolin-6-ylamino)-methyl]-benzoylamino}-pentanedioic acid
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| Structure |
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| Formula |
C21H22N6O5
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| Molecular Weight |
438.444
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| Canonical SMILES |
Nc1nc(N)c2cc(NCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
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| InChI |
InChI=1S/C21H22N6O5/c22-18-14-9-13(5-6-15(14)26-21(23)27-18)24-10-11-1-3-12(4-2-11)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)
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| InChIKey |
SSPKJOYJIAOUSU-UHFFFAOYSA-N
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| CAS |
56239-22-6
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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: PT02055, Dihydrofolate reductase
Protein ID: PT01883, Thymidylate synthase
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000266 | L1210 | Mus musculus (Mouse) | 1 |
| 1 |
IC50 = 1500 nM
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| CL000343 | L1210/R81 | Mus musculus (Mouse) | 1 |
| 1 |
IC50 = 42000 nM
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