General Information of the Compound
Compound ID
CP0041337
Compound Name
5-Dimethylamino-naphthalene-1-sulfonic acid (3,4-dimethyl-2,3-dihydro-oxazol-5-yl)-amide
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Synonyms
1-Naphthalenesulfonamide, 5-(dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-
153042-42-3
5-(dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide
5-Ddins
5-Dimethylamino-naphthalene-1-sulfonic acid (3,4-dimethyl-2,3-dihydro-oxazol-5-yl)-amide
5-Dimethylamino-naphthalene-1-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
AC1L3UAG
BDBM50034435
BMS-182874
BRD-K56509348-003-01-3
Bms 182874
CHEBI:92993
CHEMBL267458
DTXSID60165205
L009159
LS-173440
NCGC00025164-01
SCHEMBL802730
Tocris-1441
ZINC5803
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Structure
Formula
C17H19N3O3S
Molecular Weight
345.424
Canonical SMILES
CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc1onc(C)c1C
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InChI
InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3
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InChIKey
MJRGSRRZKSJHOE-UHFFFAOYSA-N
CAS
153042-42-3
Physicochemical Property
logP
3.31144
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
75.44
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 122272
SID: 14827452
ChEMBL ID
CHEMBL267458
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: PT01783, Endothelin receptor type B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
IC50 = 14000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki > 50000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01372, Endothelin-1 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000005 TE 671
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 5.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000139 A-10
 Cell Line Info 
Rattus norvegicus (Rat)  3
1
IC50 = 150 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 570 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 55 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 48 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 50.12 nM
2 IC50 = 150 nM
Protein ID: PT01785, Endothelin-1 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000139 A-10
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
IC50 = 15 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( BMS-182874 )
Drug Name BMS-182874
Indication
Hypertension
Terminated
Target(s)
Endothelin A receptor (EDNRA)
 Target Info 
Inhibitor