U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C26H26F3NO3
Molecular Weight 457.4847
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ETRASIMOD

SMILES

OC(=O)C[C@H]1CCC2=C1NC3=CC=C(OCC4=CC(=C(C=C4)C5CCCC5)C(F)(F)F)C=C23

InChI

InChIKey=MVGWUTBTXDYMND-QGZVFWFLSA-N
InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1

HIDE SMILES / InChI

Approval Year

Unknown
123738
Name Type Language
ETRASIMOD
INN   USAN  
USAN   INN  
Official Name English
(R)-2-(7-(4-CYCLOPENTYL-3-(TRIFLUOROMETHYL)BENZYLOXY)-1,2,3,4-TETRAHYDROCYCLOPENTA(B)INDOL-3-YL) ACETIC ACID
Systematic Name English
APD334
Code English
ETRASIMOD [USAN]
Common Name English
APD-334(FREE ACID)
Code English
Etrasimod [WHO-DD]
Common Name English
CYCLOPENT(B)INDOLE-3-ACETIC ACID, 7-((4-CYCLOPENTYL-3-(TRIFLUOROMETHYL)PHENYL)METHOXY)-1,2,3,4-TETRAHYDRO-, (3R)-
Systematic Name English
APD-334
Code English
[(3R)-7-{[4-Cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
Systematic Name English
etrasimod [INN]
Common Name English
Code System Code Type Description
DRUG BANK
DB14766
Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023
PRIMARY
FDA UNII
6WH8495MMH
Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023
PRIMARY
DAILYMED
6WH8495MMH
Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023
PRIMARY
CAS
1206123-37-6
Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023
PRIMARY
NCI_THESAURUS
C166965
Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023
PRIMARY
SMS_ID
100000171846
Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023
PRIMARY
PUBCHEM
44623998
Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023
PRIMARY
USAN
CD-137
Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023
PRIMARY
INN
10435
Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023
PRIMARY
ChEMBL
CHEMBL3544938
Created by admin on Sat Dec 16 10:14:25 UTC 2023 , Edited by admin on Sat Dec 16 10:14:25 UTC 2023
PRIMARY
ACTIVE MOIETY
Structure of ETRASIMOD
METABOLITE (PARENT)
Structure of ETRASIMOD METABOLITE M3
METABOLITE (PARENT)
Structure of ETRASIMOD METABOLITE M6
SALT/SOLVATE (PARENT)
Structure of ETRASIMOD ARGININE
NIH
NCATS
PRIVACY ACT
ACCESSIBILITY
DISCLAIMER
HHS VULNERABILITY DISCLOSURE
For language access assistance, contact the NCATS Public Information Officer
National Center for Advancing Translational Sciences (NCATS),
6701 Democracy Boulevard, Bethesda MD 20892-4874 • 301-594-8966