General Information of the Compound
Compound ID
CP0559530
Compound Name
(4R)-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
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Structure
Formula
C24H25F3N4O3S2
Molecular Weight
538.617
Canonical SMILES
CN1CCN(CC1)c1cc(ccc1[C@H]1CCOc2cc(ccc12)S(=O)(=O)Nc1nccs1)C(F)(F)F
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InChI
InChI=1S/C24H25F3N4O3S2/c1-30-8-10-31(11-9-30)21-14-16(24(25,26)27)2-4-19(21)18-6-12-34-22-15-17(3-5-20(18)22)36(32,33)29-23-28-7-13-35-23/h2-5,7,13-15,18H,6,8-12H2,1H3,(H,28,29)/t18-/m1/s1
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InChIKey
XOKHNIWKPBYBRC-GOSISDBHSA-N
Physicochemical Property
logP
4.6289
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
74.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
36

"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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PubChem ID
CID: 156010936
ChEMBL ID
CHEMBL4632456
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: PT01105, Sodium channel protein type 5 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 983 nM
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Protein ID: PT01000, Sodium channel protein type 9 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 6.9 nM
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