General Information of the Compound
| Compound ID |
CP0440545
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| Compound Name |
3-({[1'-(2,4-Dimethyl-1-oxy-pyridine-3-carbonyl)-4'-methyl-[1,4']bipiperidinyl-4-yl]-phenyl-amino}-methyl)-benzonitrile
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| Structure |
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| Formula |
C33H39N5O2
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| Molecular Weight |
537.708
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| Canonical SMILES |
Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(Cc1cccc(c1)C#N)c1ccccc1
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| InChI |
InChI=1S/C33H39N5O2/c1-25-12-19-38(40)26(2)31(25)32(39)35-20-15-33(3,16-21-35)36-17-13-30(14-18-36)37(29-10-5-4-6-11-29)24-28-9-7-8-27(22-28)23-34/h4-12,19,22,30H,13-18,20-21,24H2,1-3H3
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| InChIKey |
UALHUWYCEAVLAG-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: PT00903, C-C chemokine receptor type 5
Protein ID: PT06639, C-C chemokine receptor type 5
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2