General Information of the Compound
| Compound ID |
CP0918249
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| Compound Name |
Thiophene-2-carboxylic acid{4-[4-((3S,4S)-1-carbamoylmethyl-4-hydroxy-pyrrolidin-3-ylamino)-thieno[3,2-d]pyrimidin-2-yl]-pyridin-2-yl}-amide
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| Structure |
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| Formula |
C22H21N7O3S2
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| Molecular Weight |
495.59
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| Canonical SMILES |
NC(=O)CN1C[C@H](Nc2nc(-c3ccnc(NC(=O)c4cccs4)c3)nc3ccsc23)[C@@H](O)C1
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| InChI |
InChI=1S/C22H21N7O3S2/c23-17(31)11-29-9-14(15(30)10-29)26-21-19-13(4-7-34-19)25-20(28-21)12-3-5-24-18(8-12)27-22(32)16-2-1-6-33-16/h1-8,14-15,30H,9-11H2,(H2,23,31)(H,24,27,32)(H,25,26,28)/t14-,15-/m0/s1
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| InChIKey |
QLQQXLMFESGIHU-GJZGRUSLSA-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