General Information of the Compound
Compound ID
CP0334666
Compound Name
4-[[(3aS,7aR)-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3a-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
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Structure
Formula
C17H19ClFN3O4S2
Molecular Weight
447.941
Canonical SMILES
Fc1cc(NC[C@]23CCO[C@H]2OCCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
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InChI
InChI=1S/C17H19ClFN3O4S2/c18-11-8-14(28(23,24)22-16-20-4-7-27-16)12(19)9-13(11)21-10-17-2-1-5-25-15(17)26-6-3-17/h4,7-9,15,21H,1-3,5-6,10H2,(H,20,22)/t15-,17+/m1/s1
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InChIKey
HGFKQJPTFSAUJM-WBVHZDCISA-N
Physicochemical Property
logP
3.6915
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
89.55
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 137638686
ChEMBL ID
CHEMBL4071860
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 = 12800 nM
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