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

Details

Stereochemistry ACHIRAL
Molecular Formula C23H27N3O6S
Molecular Weight 473.542
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Ro-46-2005

SMILES

COC1=CC=CC(OC2=C(OCCO)N=CN=C2NS(=O)(=O)C3=CC=C(C=C3)C(C)(C)C)=C1

InChI

InChIKey=ZNXOKLWCOWOECF-UHFFFAOYSA-N
InChI=1S/C23H27N3O6S/c1-23(2,3)16-8-10-19(11-9-16)33(28,29)26-21-20(22(25-15-24-21)31-13-12-27)32-18-7-5-6-17(14-18)30-4/h5-11,14-15,27H,12-13H2,1-4H3,(H,24,25,26)

HIDE SMILES / InChI

Molecular Formula C23H27N3O6S
Molecular Weight 473.542
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
Target ID: P25101|||Q16433
Gene ID: 1909.0
Gene Symbol: EDNRA
Target Organism: Homo sapiens (Human)
200.0 nM [IC50]
Target ID: P24530|||Q8NHM8
Gene ID: 1910.0
Gene Symbol: EDNRB
Target Organism: Homo sapiens (Human)
500.0 nM [IC50]
Substance Class Chemical
Created
by admin
on Wed Apr 02 05:22:13 GMT 2025
Edited
by admin
on Wed Apr 02 05:22:13 GMT 2025
Record UNII
96R6F9J2AV
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Ro-46-2005
Code English
Ro 46-2005
Preferred Name English
Ro-462005
Code English
4-TERT-BUTYL-N-(6-(2-HYDROXYETHYLOXY)-5-(3-METHOXYPHENOXY)PYRIMIDIN-4-YL)BENZENESULFONAMIDE
Systematic Name English
Code System Code Type Description
CAS
150725-87-4
Created by admin on Wed Apr 02 05:22:13 GMT 2025 , Edited by admin on Wed Apr 02 05:22:13 GMT 2025
PRIMARY
PUBCHEM
122044
Created by admin on Wed Apr 02 05:22:13 GMT 2025 , Edited by admin on Wed Apr 02 05:22:13 GMT 2025
PRIMARY
FDA UNII
96R6F9J2AV
Created by admin on Wed Apr 02 05:22:13 GMT 2025 , Edited by admin on Wed Apr 02 05:22:13 GMT 2025
PRIMARY
EPA CompTox
DTXSID80164598
Created by admin on Wed Apr 02 05:22:13 GMT 2025 , Edited by admin on Wed Apr 02 05:22:13 GMT 2025
PRIMARY
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