ALISKIREN

U.S. Department of Health & Human Services Divider Arrow

National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H53N3O6
Molecular Weight	551.7583
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ALISKIREN

Structure Search

SMILES

COCCCOC1=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=CC=C1OC

InChI

InChIKey=UXOWGYHJODZGMF-QORCZRPOSA-N

InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C30H53N3O6
Molecular Weight	551.7583
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 16:41:18 UTC 2023` Edited by `admin` on `Sat Dec 16 16:41:18 UTC 2023`
Record UNII	502FWN4Q32
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

ALISKIREN

Official Name

English

aliskiren [INN]

Common Name

English

ALISKIREN [USAN]

Common Name

English

Aliskiren [WHO-DD]

Common Name

English

ALISKIREN [EMA EPAR]

Common Name

English

SPP-100

Code

English

(2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonamide

Systematic Name

English

SPP100

Code

English

ALISKIREN [MI]

Common Name

English

ALISKIREN [HSDB]

Common Name

English

ALISKIREN [VANDF]

Common Name

English

Classification Tree Code System Code

NDF-RT

N0000175900

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

NCI_THESAURUS

C270

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

WHO-VATC

QC09XA02

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

WHO-VATC

QC09XA53

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

WHO-ATC

C09XA53

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

WHO-ATC

C09XA54

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

WHO-ATC

C09XA02

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

WHO-ATC

C09XA52

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

NDF-RT

N0000175899

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

WHO-ATC

C09DX02

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

WHO-VATC

QC09XA52

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

LIVERTOX

NBK548884

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

WHO-VATC

QC09DX02

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

Code System Code Type Description

WIKIPEDIA

ALISKIREN

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

HSDB

7843

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

MERCK INDEX

m1509

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

Merck Index

CAS

173334-57-1

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

FDA UNII

502FWN4Q32

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

EPA CompTox

DTXSID40891494

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

ChEMBL

CHEMBL1639

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

RXCUI

325646

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

RxNorm

DAILYMED

502FWN4Q32

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

NCI_THESAURUS

C65222

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

DRUG CENTRAL

119

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

MESH

C446481

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

CHEBI

601027

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

INN

7992

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

USAN

RR-38

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

IUPHAR

4812

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

SMS_ID

100000089565

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

PUBCHEM

5493444

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

EVMPD

SUB21380

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

DRUG BANK

DB09026

Created by admin on Sat Dec 16 16:41:21 UTC 2023 , Edited by admin on Sat Dec 16 16:41:21 UTC 2023

PRIMARY

Related Record Type Details


					5WAZ9G9ABT

ALISKIREN HYDROCHLORIDE

SALT/SOLVATE -> PARENT

Amount:


					2MS130CE0A

RENIN

TARGET -> INHIBITOR


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Interaction Type:

BINDING

Amount:


					C8A0P8G029

ALISKIREN HEMIFUMARATE

SALT/SOLVATE -> PARENT


					502FWN4Q32

ALISKIREN

EXCRETED UNCHANGED

Interaction Type:

AMOUNT EXCRETED

Qualification:

URINE

Amount:


					22ES734693

MULTIDRUG RESISTANCE PROTEIN 1

TRANSPORTER -> SUBSTRATE


					502FWN4Q32

ALISKIREN

EXCRETED UNCHANGED

Interaction Type:

AMOUNT EXCRETED

Qualification:

FECAL

Amount:


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> SUBSTRATE

Amount:

Related Record Type Details


					7X3DF4S7XZ

3'-O-DEMTHEYL ALISKIREN

METABOLITE -> PARENT

Qualification:

FECAL

Amount:


					K2N48C2MWH

O-DEMETHOXYPROPANE ALISKIREN

METABOLITE -> PARENT

Qualification:

URINE

Amount:


					QX2M79MA6T

ATG-045

METABOLITE -> PARENT


					8BR2LU46VW

3'-DESMETHOXY ALISKIREN 3'-CARBOXYLIC ACID

METABOLITE -> PARENT

Qualification:

FECAL

Amount:


					334GJ8JD8L

4-O-DEMTHEYL ALISKIREN

METABOLITE -> PARENT

Qualification:

FECAL

Amount:


					FK994FE8SE

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-((2S,4S,5S,7S)-4-AMINO-7-(((3-AMINO-2,2-DIMETHYL-3-OXOPROPYL)AMINO)CARBONYL)-5-HYDROXY-8-METHYL-2-(1-METHYLETHYL)NONYL)-2-METHOXYPHENYL

METABOLITE -> PARENT

Qualification:

URINE

Amount:

Related Record Type Details


					S744PYU6D7

N-BOC ALISKIREN

IMPURITY -> PARENT

Amount:


					S79DP4SNC5

1,1-DIMETHYLETHYL N-((1S,3S)-3-((4-METHOXY-3-(3-METHOXYPROPOXY)PHENYL)METHYL)-4-METHYL-1-((2S,4S)-TETRAHYDRO-4-(1-METHYLETHYL)-5-OXO-2-FURANYL)PENTYL)CARBAMATE

IMPURITY -> PARENT

Amount:

Related Record Type Details


					502FWN4Q32

ALISKIREN

ACTIVE MOIETY

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
ORAL BIOAVAILABILITY	PHARMACOKINETIC

blood-to-plasma ratio	PHARMACOKINETIC

Tmax	PHARMACOKINETIC				ORAL ADMINISTRATION

Volume of Distribution	PHARMACOKINETIC

Biological Half-life	PHARMACOKINETIC