General Information of the Compound
Compound ID
CP0463674
Compound Name
2-[5-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-naphthalen-1-ylamino]-propionic acid ethyl ester
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Structure
Formula
C20H23N3O5S
Molecular Weight
417.487
Canonical SMILES
CCOC(=O)C(C)Nc1cccc2c(cccc12)S(=O)(=O)Nc1onc(C)c1C
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InChI
InChI=1S/C20H23N3O5S/c1-5-27-20(24)14(4)21-17-10-6-9-16-15(17)8-7-11-18(16)29(25,26)23-19-12(2)13(3)22-28-19/h6-11,14,21,23H,5H2,1-4H3
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InChIKey
SYHPKSOBMUGCEF-UHFFFAOYSA-N
Physicochemical Property
logP
3.60894
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
110.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 10002033
SID: 14981808
ChEMBL ID
CHEMBL29448
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: PT01785, Endothelin-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000139 A-10 Rattus norvegicus (Rat)  1
1
IC50 = 400 nM
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