General Information of the Compound
Compound ID
CP0539089
Compound Name
Allyl-carbamic acid 4-[(5-fluoro-2-hydroxy-benzoylamino)-methyl]-4-phenyl-cyclohexyl ester
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Formula
C24H27FN2O4
Molecular Weight
426.488
Canonical SMILES
Oc1ccc(F)cc1C(=O)NC[C@]1(CC[C@@H](CC1)OC(=O)NCC=C)c1ccccc1
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InChI
InChI=1S/C24H27FN2O4/c1-2-14-26-23(30)31-19-10-12-24(13-11-19,17-6-4-3-5-7-17)16-27-22(29)20-15-18(25)8-9-21(20)28/h2-9,15,19,28H,1,10-14,16H2,(H,26,30)(H,27,29)/t19-,24+
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InChIKey
QMXNMCBRGFCGPH-DQMBHMMVSA-N
Physicochemical Property
logP
4.0539
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
87.66
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
31

"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).

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ChEMBL ID
CHEMBL279370
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02298, Potassium voltage-gated channel subfamily A member 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 140 nM
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