General Information of the Compound
| Compound ID |
CP0432445
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| Compound Name |
2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-4-(3,4-dichloro-benzylcarbamoyl)-butyric acid
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| Structure |
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| Formula |
C26H25Cl2N9O4
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| Molecular Weight |
598.451
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| Canonical SMILES |
Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)NCc3ccc(Cl)c(Cl)c3)C(O)=O)cnc2n1
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| InChI |
InChI=1S/C26H25Cl2N9O4/c27-17-6-1-13(9-18(17)28)10-32-20(38)8-7-19(25(40)41)35-24(39)14-2-4-15(5-3-14)31-11-16-12-33-23-21(34-16)22(29)36-26(30)37-23/h1-6,9,12,19,31H,7-8,10-11H2,(H,32,38)(H,35,39)(H,40,41)(H4,29,30,33,36,37)
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| InChIKey |
NWENTCSFEAOENB-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