General Information of the Compound
Compound ID
CP0040571
Compound Name
4-Amino-N-(3,4-dimethyl-isoxazol-5-yl)-benzenesulfonamide
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Synonyms
3,4-Dimethyl-5-sulfanilamidoisoxazole
3,4-Dimethyl-5-sulfonamidoisoxazole
3,4-Dimethyl-5-sulphanilamidoisoxazole
3,4-Dimethyl-5-sulphonamidoisoxazole
3,4-Dimethylisoxale-5-sulfanilamide
3,4-Dimethylisoxazole-5-sulfanilamide
3,4-Dimethylisoxazole-5-sulphanilamide
3,4-dimethylisoaxazole-5-sulfanilimide
5-Sulfanilamido-3,4-dimethyl-isoxazole
5-Sulfanilamido-3,4-dimethylisoxazole
5-Sulphanilamido-3,4-dimethyl-isoxazole
Accuzole
Alphazole
Amidoxal
Astrazolo
Azo Gantrisin
Azosulfizin
Bactesulf
Barazae
Chemouag
Component of Azo Gantrisin
Component of Azo Gantrisin Accuzole
Component of Azo-Sulfizin
Cosoxazole
Dorsulfan
Dorsulfan warthausen
ERYZOLE
Entusil
Entusul
G-sox
Ganda
Gantrisin
Gantrisin (TN)
Gantrisine
Gantrisona
Gantrosan
Isoxamin
J-Sul
Koro-sulf
NU 445
Neazolin
Neoxazoi
Neoxazol
Norilgan-S
Novazolo
Novosaxazole
Pancid
Renosulfan
Resoxol
Roxosul
Roxosul tablets
Roxoxol
SK-Soxazole
SOXO
Saxosozine
Sodizole
Solfafurazolo
Solfafurazolo [DCIT]
Sosol
Soxamide
Soxazole
Soxisol
Soxitabs
Soxomide
Stansin
Sulbio
Sulfadimethylisoxazole
Sulfafuraz ole
Sulfafurazol
Sulfafurazole
Sulfafurazole (INN)
Sulfafurazolum
Sulfafurazolum [INN-Latin]
Sulfagan
Sulfagen
Sulfaisoxazole
Sulfalar
Sulfapolar
Sulfasol
Sulfasoxazole
Sulfasoxizole
Sulfazin
Sulfazin (VAN)
Sulfisin
Sulfisonazole
Sulfisoxasole
Sulfisoxazol
Sulfisoxazole
Sulfisoxazole (JP15/USP)
Sulfisoxazole [USAN]
Sulfisoxazole dialamine
Sulfisoxazole-Carc
Sulfisoxazolum
Sulfizin
Sulfizol
Sulfizole
Sulfofurazole
Sulfoxol
Suloxsol
Sulphadimethylisoxazole
Sulphafuraz
Sulphafurazol
Sulphafurazole
Sulphafurazolum
Sulphaisoxazole
Sulphisoxazol
Sulphisoxazole
Sulphofurazole
Sulsoxin
Thiasin
Tl-azole
U.S.-67
US-67
Unisulf
Urisoxin
Uritrisin
Urogan
V-Sul
Vagilia
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Structure
Formula
C11H13N3O3S
Molecular Weight
267.31
Canonical SMILES
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
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InChI
InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
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InChIKey
NHUHCSRWZMLRLA-UHFFFAOYSA-N
CAS
207522-06-3
127-69-5
Physicochemical Property
logP
1.67444
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
98.22
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
18

"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: 5344
SID: 14848258
ChEMBL ID
CHEMBL453
DrugBank ID
DB00263
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 24000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01372, Endothelin-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000139 A-10 Rattus norvegicus (Rat)  1
1
IC50 = 780 nM
   TI
   LI
   LO
   TS
CL000005 TE 671 Homo sapiens (Human)  1
1
IC50 = 850 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 780 nM
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 = 780 nM
   TI
   LI
   LO
   TS
CL000238 A7r5 Rattus norvegicus (Rat)  1
1
IC50 = 9000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Sulfisoxazole )
Drug Name Sulfisoxazole
Company Hoffmann La Roche Inc
Indication
Urinary tract infection
Approved
Target(s)
Bacterial Dihydropteroate synthetase (Bact folP)
Inhibitor
Bacterial Dihydropteroate synthetase (Bact folP)
Inhibitor