UCSF

ZINC01538857

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 39 No

Popular Name: Bosentan Bosentan

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1196074-08-4 , 147536-97-8 , 157212-55-0

Other Names:

5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl]benzenesulfonamide

entan

147536-97-8

147536-97-8; Bosentan (INN); D07538

157212-55-0; Bosentan (USAN); Bosentan hydrate (JAN); D01227; Tracleer (TN)

174227-18-0

4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide

4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide; p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide

4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl)benzenesulfornamide

4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl)benzenesulfornamide; 4-t-butyl-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide; BOSENTAN; Benzenesulfonamide, 4-(1,1-dimethyleth

4-t-butyl-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide

4-tert-butyl-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide hydrate

4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide

AC-148

AC1L2XN2

Actelion

Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)-

Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-

Bosentan (BAN

Bosentan (INN)

Bosentan hydrate

BOSENTAN SODIUM

Bosentan [USAN:INN:BAN]

bosentan; bosentanum

bosentanum

C27H29N5O6S

CHEBI:51450

CHEMBL957

CID104865

D07538

DAP000030

DB00559

DNC000341

DNC003692

EN002863

FDA

HMS2090N14

I06-1873

INN

KS-5062

L001086

LS-31532

MFCD09751188

MolPort-003-845-300

NCGC00167440-01

p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide

p-tert-Butyl-N-[6-(2-hydroxyethoxy)

PDSP1_001731

PDSP2_001714

Ro 47-0203

Ro 47-0203/039

Ro-47-0203

Ro-47-0203-029

Ro-47-0203/029

Ro-47-0203/039

Ro-470203029; Ro-47-0203-029

TL8001039

Tracleer

Tracleer, Bosentan monohydrate

UNII-XUL93R30K2

USAN)

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.16 6 -72.95 1 11 -1 148 550.617 11 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.04e-03 g/l DrugBank-approved
Patent Database Links EP0841326; EP1553091; EP1862181; EP1930000; US2006009512; US2007197544; US2007238674; US2008255036; US2008293701; WO2006083924; WO2007087575; WO2007106494; WO2007117559; WO2007117560; WO2007117621; WO2007118602; WO2007119214; WO2007120523; WO2007123718; W ChEBI
Indications pulmonary arterial hypertension KeyOrganics Bioactives
Indications pulmonary aterial hypertension KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.29 Binding ≤ 10μM
EDNRA-3-E Endothelin Receptor ET-A (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.29 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.25 Binding ≤ 10μM
EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_PIG Q29010 Endothelin Receptor ET-A, Pig 7.5 0.29 Binding ≤ 1μM
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 1.4 0.32 Binding ≤ 1μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 81 0.25 Binding ≤ 1μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 140 0.25 Binding ≤ 1μM
EDNRA_PIG Q29010 Endothelin Receptor ET-A, Pig 7.5 0.29 Binding ≤ 10μM
EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 1.4 0.32 Binding ≤ 10μM
EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 81 0.25 Binding ≤ 10μM
EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 140 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.