BOSENTAN ANHYDROUS

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C27H29N5O6S
Molecular Weight	551.614
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of BOSENTAN ANHYDROUS

Structure Search

SMILES

COC1=C(OC2=C(NS(=O)(=O)C3=CC=C(C=C3)C(C)(C)C)N=C(N=C2OCCO)C4=NC=CC=N4)C=CC=C1

InChI

InChIKey=GJPICJJJRGTNOD-UHFFFAOYSA-N

InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)

HIDE SMILES / InChI

Molecular Formula	C27H29N5O6S
Molecular Weight	551.614
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:48:14 UTC 2023` Edited by `admin` on `Fri Dec 15 15:48:14 UTC 2023`
Record UNII	XUL93R30K2
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BOSENTAN ANHYDROUS

Common Name

English

BOSENTAN [MI]

Common Name

English

ANHYDROUS BOSENTAN

Common Name

English

bosentan [INN]

Common Name

English

P-TERT-BUTYL-N-(6-(2-HYDROXYETHOXY)-5-(O-METHOXYPHENOXY)-2-(2-PYRIMIDINYL)-4-PYRIMIDINYL)BENZENESULFONAMIDE

Common Name

English

Bosentan [WHO-DD]

Common Name

English

BENZENESULFONAMIDE, 4-(1,1-DIMETHYLETHYL)-N-(6-(2-HYDROXYETHOXY)-5-(2-METHOXYPHENOXY)(2,2'-BIPYRIMIDIN)-4-YL)-

Systematic Name

English

Classification Tree Code System Code

NDF-RT

N0000175581

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

NDF-RT

N0000175364

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

WHO-ATC

C02KX01

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

Code System Code Type Description

NCI_THESAURUS

C81107

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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CAS

147536-97-8

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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MERCK INDEX

m2625

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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Merck Index

EVMPD

SUB05877MIG

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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EVMPD

SUB25414

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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CHEBI

51450

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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EPA CompTox

DTXSID7046627

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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DRUG BANK

DB00559

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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FDA UNII

XUL93R30K2

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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DAILYMED

XUL93R30K2

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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RXCUI

1468845

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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RxNorm

PUBCHEM

104865

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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SMS_ID

100000085262

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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INN

7195

Created by admin on Fri Dec 15 15:48:14 UTC 2023 , Edited by admin on Fri Dec 15 15:48:14 UTC 2023

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Related Record Type Details


					XUL93R30K2

BOSENTAN ANHYDROUS

EXCRETED UNCHANGED

Comments:

INTRAVENOUS ADMINISTRATION

Interaction Type:

AMOUNT EXCRETED

Qualification:

URINE

Amount:


					XUL93R30K2

BOSENTAN ANHYDROUS

EXCRETED UNCHANGED

Comments:

ORAL ADMINISTRATION

Interaction Type:

AMOUNT EXCRETED

Qualification:

FECAL

Amount:


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> SUBSTRATE

Interaction Type:

MAJOR


					Q326023R30

BOSENTAN

SALT/SOLVATE -> PARENT


					L9DP834D1P

CYTOCHROME P450 2C9

METABOLIC ENZYME -> SUBSTRATE

Interaction Type:

MAJOR


					Q326023R30

BOSENTAN

SOLVATE->ANHYDROUS


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Interaction Type:

BINDING

Amount:

Related Record Type Details


					VZ7YNJ87XH

HYDROXYBOSENTAN

METABOLITE ACTIVE -> PARENT

Comments:

Major metabolite.

Interaction Type:

MAJOR

Qualification:

FECAL; PLASMA; URINE


					HM5MDJ6EBL

HYDROXY-DEMETHOXYBOSENTAN

METABOLITE -> PARENT


					N373R7N42R

DEMETHOXYBOSENTAN

METABOLITE -> PARENT

Comments:

Minor metabolite.

Interaction Type:

MINOR

Qualification:

FECAL; PLASMA; URINE

Related Record Type Details


					XUL93R30K2

BOSENTAN ANHYDROUS

ACTIVE MOIETY

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Volume of Distribution	PHARMACOKINETIC

Tmax	PHARMACOKINETIC				ORAL ADMINISTRATION SINGLE DOSE

Biological Half-life	PHARMACOKINETIC