General Information of the Compound
| Compound ID |
CP0466761
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| Compound Name |
3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxybenzonitrile
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| Structure |
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| Formula |
C36H38N6O4S
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| Molecular Weight |
650.805
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| Canonical SMILES |
Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(C)(=O)=O)CC2)nc2ccn(COCc3ccccc3)c12)C#N
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| InChI |
InChI=1S/C36H38N6O4S/c1-25-19-29(21-37)20-26(2)34(25)46-35-33-32(15-18-42(33)24-45-23-28-7-5-4-6-8-28)39-36(40-35)38-30-13-16-41(17-14-30)22-27-9-11-31(12-10-27)47(3,43)44/h4-12,15,18-20,30H,13-14,16-17,22-24H2,1-3H3,(H,38,39,40)
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| InChIKey |
YKLUIHDRLLWUGN-UHFFFAOYSA-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