General Information of the Compound
| Compound ID |
CP0086680
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| Compound Name |
2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-[4-(2H-tetrazol-5-yl)phenyl]indole
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| Structure |
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| Formula |
C31H32F2N6S
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| Molecular Weight |
558.702
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| Canonical SMILES |
CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(cc1)-c1nnn[nH]1
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| InChI |
InChI=1S/C31H32F2N6S/c1-2-28-30(21-14-17-38(18-15-21)16-3-19-40-26-11-6-23(32)7-12-26)27-13-8-24(33)20-29(27)39(28)25-9-4-22(5-10-25)31-34-36-37-35-31/h4-13,20-21H,2-3,14-19H2,1H3,(H,34,35,36,37)
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| InChIKey |
QTAMIHYZGWVETD-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: PT01215, C-C chemokine receptor type 3
Protein ID: PT05277, C-C chemokine receptor type 3
Protein ID: PT04322, Probable C-C chemokine receptor type 3