General Information of the Compound
| Compound ID |
CP0519459
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| Compound Name |
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
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| Structure |
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| Formula |
C22H22FN5O2S
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| Molecular Weight |
439.516
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| Canonical SMILES |
OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(nc2CSCc12)-c1c[nH]c2ncc(F)cc12
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| InChI |
InChI=1S/C22H22FN5O2S/c23-12-5-13-14(7-25-19(13)24-6-12)20-26-16-9-31-8-15(16)21(28-20)27-18-11-3-1-10(2-4-11)17(18)22(29)30/h5-7,10-11,17-18H,1-4,8-9H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,17-,18-/m0/s1
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| InChIKey |
ITYPYWZGRCVKQW-CERTXYRMSA-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