General Information of the Compound
| Compound ID |
CP0528375
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| Compound Name |
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(methylsulfonimidoyl)pyridin-2-yl]methylamino]pteridin-7-one
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| Formula |
C26H29N9O2S
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| Molecular Weight |
531.646
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| Canonical SMILES |
C[C@@H](C1CC1)n1c2nc(ncc2nc(NCc2ccc(cn2)[S@@](C)(=N)=O)c1=O)-c1c(C)ncnc1C1CC1
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| InChI |
InChI=1S/C26H29N9O2S/c1-14-21(22(17-6-7-17)32-13-31-14)23-30-12-20-25(34-23)35(15(2)16-4-5-16)26(36)24(33-20)29-10-18-8-9-19(11-28-18)38(3,27)37/h8-9,11-13,15-17,27H,4-7,10H2,1-3H3,(H,29,33)/t15-,38-/m0/s1
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| InChIKey |
BUVDDHNABWVDOK-DOWVISPRSA-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