Ro-48-8071 fumarate

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 Search

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

Molecular Formula	C23H27BrFNO2
Molecular Weight	448.368
Charge	0
Count

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

Molecular Formula	C4H4O4
Molecular Weight	116.0722
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Lanosterol synthase 4 Target ID: P48449 Gene ID: 4047.0 Gene Symbol: LSS Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/22533316	Inhibitor 8297		5.7 nM [IC50]

PubMed

Title	Date	PubMed

Substance Class	Chemical Created by `admin` on `Sat Dec 16 19:16:06 GMT 2023` Edited by `admin` on `Sat Dec 16 19:16:06 GMT 2023`
Record UNII	7YBF6VZ4ML
Record Status	`Validated (UNII)`
Record Version

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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

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