General Information of the Compound
| Compound ID |
CP0558869
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| Compound Name |
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(2-ethylsulfonylspiro[3.3]heptan-6-yl)methylamino]pteridin-7-one
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| Formula |
C29H37N7O3S
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| Molecular Weight |
563.728
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| Canonical SMILES |
CCS(=O)(=O)C1CC2(CC(CNc3nc4cnc(nc4n([C@@H](C)C4CC4)c3=O)-c3c(C)ncnc3C3CC3)C2)C1
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| InChI |
InChI=1S/C29H37N7O3S/c1-4-40(38,39)21-11-29(12-21)9-18(10-29)13-30-26-28(37)36(17(3)19-5-6-19)27-22(34-26)14-31-25(35-27)23-16(2)32-15-33-24(23)20-7-8-20/h14-15,17-21H,4-13H2,1-3H3,(H,30,34)/t17-,18?,21?,29?/m0/s1
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| InChIKey |
IXSJJZKNIGODLJ-QBZNRNCCSA-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