General Information of the Compound
| Compound ID |
CP0399627
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| Compound Name |
(2S)-2-[[5-[6-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)hexyl]thiophene-2-carbonyl]amino]pentanedioic acid
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| Structure |
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| Formula |
C22H27N5O6S
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| Molecular Weight |
489.554
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| Canonical SMILES |
Nc1nc2[nH]cc(CCCCCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
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| InChI |
InChI=1S/C22H27N5O6S/c23-22-26-18-17(20(31)27-22)12(11-24-18)5-3-1-2-4-6-13-7-9-15(34-13)19(30)25-14(21(32)33)8-10-16(28)29/h7,9,11,14H,1-6,8,10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t14-/m0/s1
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| InChIKey |
BSXZWPIJIYKAQE-AWEZNQCLSA-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