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Details

Stereochemistry ACHIRAL
Molecular Formula C23H27BrFNO2.C4H4O4
Molecular Weight 564.441
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of Ro-48-8071 fumarate

SMILES

OC(=O)\C=C\C(O)=O.CN(CCCCCCOC1=CC(F)=C(C=C1)C(=O)C2=CC=C(Br)C=C2)CC=C

InChI

InChIKey=XCYAYLWZCRGKDS-WLHGVMLRSA-N
InChI=1S/C23H27BrFNO2.C4H4O4/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18;5-3(6)1-2-4(7)8/h3,8-13,17H,1,4-7,14-16H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

HIDE SMILES / InChI

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
Target ID: P48449
Gene ID: 4047.0
Gene Symbol: LSS
Target Organism: Homo sapiens (Human)
5.7 nM [IC50]
PubMed

PubMed

TitleDatePubMed
Name Type Language
Ro-48-8071 fumarate
Common Name English
(4-((6-(Allyl(methyl)amino)hexyl)oxy)-2-fluorophenyl)(4-bromophenyl)methanone fumarate
Systematic Name English
Methanone, (4-bromophenyl)[2-fluoro-4-[[6-(methyl-2-propen-1-ylamino)hexyl]oxy]phenyl]-, (2E)-2-butenedioate (1:1)
Systematic Name English
Methanone, (4-bromophenyl)[2-fluoro-4-[[6-(methyl-2-propenylamino)hexyl]oxy]phenyl]-, (E)-2-butenedioate (1:1)
Systematic Name English
(4-Bromophenyl)[2-fluoro-4-[[6-(methyl-2-propen-1-ylamino)hexyl]oxy]phenyl]methanone (2E)-2-butenedioate (1:1)
Systematic Name English
Code System Code Type Description
CAS
189197-69-1
Created by admin on Sat Dec 16 19:16:06 GMT 2023 , Edited by admin on Sat Dec 16 19:16:06 GMT 2023
PRIMARY
PUBCHEM
9959583
Created by admin on Sat Dec 16 19:16:06 GMT 2023 , Edited by admin on Sat Dec 16 19:16:06 GMT 2023
PRIMARY
FDA UNII
7YBF6VZ4ML
Created by admin on Sat Dec 16 19:16:06 GMT 2023 , Edited by admin on Sat Dec 16 19:16:06 GMT 2023
PRIMARY