General Information of the Compound
Compound ID
CP0463586
Compound Name
N-[5-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]naphthalen-1-yl]-3,3-diphenylpropanamide
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Structure
Formula
C30H27N3O4S
Molecular Weight
525.63
Canonical SMILES
Cc1noc(NS(=O)(=O)c2cccc3c(NC(=O)CC(c4ccccc4)c4ccccc4)cccc23)c1C
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InChI
InChI=1S/C30H27N3O4S/c1-20-21(2)32-37-30(20)33-38(35,36)28-18-10-15-24-25(28)16-9-17-27(24)31-29(34)19-26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-18,26,33H,19H2,1-2H3,(H,31,34)
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InChIKey
NRFGGDYWRISCMW-UHFFFAOYSA-N
Physicochemical Property
logP
6.40614
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
101.3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 10029811
SID: 15011416
ChEMBL ID
CHEMBL27262
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 = 46000 nM
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