General Information of the Compound
| Compound ID |
CP0504204
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| Compound Name |
2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-ethynyl-amino]-benzoylamino}-pentanedioic acid
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| Structure |
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| Formula |
C21H20N8O5
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| Molecular Weight |
464.442
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| Canonical SMILES |
Nc1nc(N)c2nc(CN(C#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
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| InChI |
InChI=1S/C21H20N8O5/c1-2-29(10-12-9-24-18-16(25-12)17(22)27-21(23)28-18)13-5-3-11(4-6-13)19(32)26-14(20(33)34)7-8-15(30)31/h1,3-6,9,14H,7-8,10H2,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)
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| InChIKey |
GVOLBCKIYMYHBJ-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