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Details

Stereochemistry ACHIRAL
Molecular Formula C17H18N4O
Molecular Weight 294.351
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALOSETRON

SMILES

CN1C2=CC=CC=C2C3=C1CCN(CC4=C(C)N=CN4)C3=O

InChI

InChIKey=JSWZEAMFRNKZNL-UHFFFAOYSA-N
InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)

HIDE SMILES / InChI
Molecular Formula C17H18N4O
Molecular Weight 294.351
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 15:57:00 UTC 2023
Edited
by admin
on Fri Dec 15 15:57:00 UTC 2023
Record UNII
13Z9HTH115
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ALOSETRON
INN   MI   VANDF   WHO-DD  
INN  
Official Name English
ALOSETRON [MI]
Common Name English
Alosetron [WHO-DD]
Common Name English
ALOSETRON [VANDF]
Common Name English
A03AE01
Code English
alosetron [INN]
Common Name English
1H-PYRIDO(4,3-B)INDOL-1-ONE, 2,3,4,5-TETRAHYDRO-5-METHYL-2-((5-METHYL-1H-IMIDAZOL-4-YL)METHYL)-
Systematic Name English
Classification Tree Code System Code
NCI_THESAURUS C94726
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
WHO-VATC QA03AE01
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
NDF-RT N0000175818
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
LIVERTOX 29
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
WHO-ATC A03AE01
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
NDF-RT N0000175817
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
Code System Code Type Description
MESH
C090840
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
MERCK INDEX
m1574
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY Merck Index
EPA CompTox
DTXSID6044278
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
IUPHAR
2296
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
NCI_THESAURUS
C73100
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
WIKIPEDIA
ALOSETRON
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
FDA UNII
13Z9HTH115
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
EVMPD
SUB05358MIG
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
DRUG BANK
DB00969
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
DRUG CENTRAL
129
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
ChEMBL
CHEMBL1110
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
CHEBI
53783
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
RXCUI
85248
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY RxNorm
PUBCHEM
2099
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
CAS
122852-42-0
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
LACTMED
Alosetron
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
SMS_ID
100000087466
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
CHEBI
253342
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
INN
6906
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
DAILYMED
13Z9HTH115
Created by admin on Fri Dec 15 15:57:00 UTC 2023 , Edited by admin on Fri Dec 15 15:57:00 UTC 2023
PRIMARY
Related Record Type Details
Structure of ALOSETRON
EXCRETED UNCHANGED
AMOUNT EXCRETED
FECAL
CYTOCHROME P450 2C9
METABOLIC ENZYME -> SUBSTRATE
Alosetron is metabolized by human microsomal cytochrome P450 (CYP), shown in vitro to involve enzymes 2C9 (30%), 3A4 (18%), and 1A2 (10%).
MAJOR
CYTOCHROME P450 1A2
METABOLIC ENZYME -> SUBSTRATE
Alosetron is metabolized by human microsomal cytochrome P450 (CYP), shown in vitro to involve enzymes 2C9 (30%), 3A4 (18%), and 1A2 (10%).
MAJOR
5-HYDROXYTRYPTAMINE RECEPTOR 3
TARGET -> INHIBITOR
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
Alosetron is metabolized by human microsomal cytochrome P450 (CYP), shown in vitro to involve enzymes 2C9 (30%), 3A4 (18%), and 1A2 (10%).
MAJOR
Structure of ALOSETRON
EXCRETED UNCHANGED
AMOUNT EXCRETED
URINE
Structure of ALOSETRON HYDROCHLORIDE
SALT/SOLVATE -> PARENT
PLASMA PROTEIN FRACTION (HUMAN)
BINDER->LIGAND
BINDING
Related Record Type Details
Structure of 1H-PYRIDO(4,3-B)INDOL-1-ONE, 2,3,4,5-TETRAHYDRO-2-((5-(HYDROXYMETHYL)-1H-IMIDAZOL-4-YL)METHYL)-5-METHYL-
METABOLITE -> PARENT
in male human urine
URINE
Structure of .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2,3,4,5-TETRAHYDRO-5-METHYL-2-((5-METHYL-1H-IMIDAZOL-4-YL)METHYL)-1-OXO-1H-PYRIDO(4,3-B)INDOL-6-YL
METABOLITE -> PARENT
URINE
Structure of 1H-PYRIDO(4,3-B)INDOL-1-ONE, 2,3,4,5-TETRAHYDRO-6-HYDROXY-5-METHYL-2-((4-METHYL-1H-IMIDAZOL-5-YL)METHYL)-
METABOLITE -> PARENT
URINE
Structure of .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2,3,4,5-TETRAHYDRO-5-METHYL-2-((5-METHYL-1H-IMIDAZOL-4-YL)METHYL)-1-OXO-1H-PYRIDO(4,3-B)INDOL-6-YL
METABOLITE -> PARENT
FECAL
Structure of 1H-PYRIDO(4,3-B)INDOL-1-ONE, 2,3,4,5-TETRAHYDRO-7-HYDROXY-5-METHYL-2-((4-METHYL-1H-IMIDAZOL-5-YL)METHYL)-
METABOLITE -> PARENT
PLASMA
Structure of 1H-PYRIDO(4,3-B)INDOL-1-ONE, 2,3,4,5-TETRAHYDRO-2-((5-(HYDROXYMETHYL)-1H-IMIDAZOL-4-YL)METHYL)-5-METHYL-
METABOLITE -> PARENT
MINOR
PLASMA
Structure of 1H-PYRIDO(4,3-B)INDOL-1-ONE, 2,3,4,5-TETRAHYDRO-6-HYDROXY-5-METHYL-2-((4-METHYL-1H-IMIDAZOL-5-YL)METHYL)-
METABOLITE -> PARENT
FECAL
Structure of 1H-PYRIDO(4,3-B)INDOL-1-ONE, 2,3,4,5-TETRAHYDRO-7-HYDROXY-5-METHYL-2-((4-METHYL-1H-IMIDAZOL-5-YL)METHYL)-
METABOLITE -> PARENT
FECAL
Structure of 2,4-IMIDAZOLIDINEDIONE, 5-METHYL-5-((1,3,4,5-TETRAHYDRO-5-METHYL-1-OXO-2H-PYRIDO(4,3-B)INDOL-2-YL)METHYL)-
METABOLITE -> PARENT
MINOR
PLASMA
Structure of 1H-PYRIDO(4,3-B)INDOL-1-ONE, 2,3,4,5-TETRAHYDRO-2-((5-(HYDROXYMETHYL)-1H-IMIDAZOL-4-YL)METHYL)-5-METHYL-
METABOLITE -> PARENT
in female human urine
URINE
Structure of 1H-PYRIDO(4,3-B)INDOL-1-ONE, 2,3,4,5-TETRAHYDRO-5-METHYL-2-((4-METHYL-1H-IMIDAZOL-5-YL)METHYL)-6-(SULFOOXY)-
METABOLITE -> PARENT
MINOR
PLASMA
Structure of 1H-PYRIDO(4,3-B)INDOL-1-ONE, 2,3,4,5-TETRAHYDRO-6-HYDROXY-5-METHYL-2-((4-METHYL-1H-IMIDAZOL-5-YL)METHYL)-
METABOLITE -> PARENT
PLASMA
Structure of 2,4-IMIDAZOLIDINEDIONE, 5-METHYL-5-((1,3,4,5-TETRAHYDRO-5-METHYL-1-OXO-2H-PYRIDO(4,3-B)INDOL-2-YL)METHYL)-
METABOLITE -> PARENT
in male human urine
URINE
Structure of 2,4-IMIDAZOLIDINEDIONE, 5-METHYL-5-((1,3,4,5-TETRAHYDRO-5-METHYL-1-OXO-2H-PYRIDO(4,3-B)INDOL-2-YL)METHYL)-
METABOLITE -> PARENT
in female human urine
URINE
Structure of 1H-PYRIDO(4,3-B)INDOL-1-ONE, 2,3,4,5-TETRAHYDRO-7-HYDROXY-5-METHYL-2-((4-METHYL-1H-IMIDAZOL-5-YL)METHYL)-
METABOLITE -> PARENT
URINE
Related Record Type Details
Structure of ALOSETRON
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Biological Half-life PHARMACOKINETIC
Volume of Distribution PHARMACOKINETIC
Tmax PHARMACOKINETIC DOSE

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