General Information of the Compound
| Compound ID |
CP0902307
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| Compound Name |
Thiophene-2-carboxylic acid(4-{4-[(S)-2-amino-3-(4-trifluoromethyl-phenyl)-propylamino]-thieno[3,2-d]pyrimidin-2-yl}-pyridin-2-yl)-amide
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| Structure |
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| Formula |
C26H21F3N6OS2
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| Molecular Weight |
554.623
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| Canonical SMILES |
N[C@H](CNc1nc(-c2ccnc(NC(=O)c3cccs3)c2)nc2ccsc12)Cc1ccc(C(F)(F)F)cc1
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| InChI |
InChI=1S/C26H21F3N6OS2/c27-26(28,29)17-5-3-15(4-6-17)12-18(30)14-32-24-22-19(8-11-38-22)33-23(35-24)16-7-9-31-21(13-16)34-25(36)20-2-1-10-37-20/h1-11,13,18H,12,14,30H2,(H,31,34,36)(H,32,33,35)/t18-/m0/s1
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| InChIKey |
GYKCIVWHQBSEHL-SFHVURJKSA-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