General Information of the Compound
| Compound ID |
CP0577550
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| Compound Name |
cyclopentyl-[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]methanone
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| Structure |
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| Formula |
C31H44FN9O
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| Molecular Weight |
577.753
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| Canonical SMILES |
CCN1CCN(CCCn2cnc3c(nc(NCc4ccc(F)cc4)nc23)N2CCN(CC2)C(=O)C2CCCC2)CC1
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| InChI |
InChI=1S/C31H44FN9O/c1-2-37-14-16-38(17-15-37)12-5-13-41-23-34-27-28(39-18-20-40(21-19-39)30(42)25-6-3-4-7-25)35-31(36-29(27)41)33-22-24-8-10-26(32)11-9-24/h8-11,23,25H,2-7,12-22H2,1H3,(H,33,35,36)
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| InChIKey |
MAODZGISRPQVCA-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
Protein ID: PT02160, Toll-like receptor 7
Protein ID: PT01922, Toll-like receptor 9