Details of the Drug

General Information of Drug (ID: DMRT6FV)

Drug Name
Ro-46-2005
Synonyms
150725-87-4; Ro 46-2005; Ro-46-2005; RO462005; CHEMBL115951; ro46-2005; 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide; Benzenesulfonamide,4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)-4-pyrimidinyl]-; 4-tert-butyl-N-{6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl}benzenesulfonamide; ZNXOKLWCOWOECF-UHFFFAOYSA-N; AC1L3TVG; ACMC-20n61p; SCHEMBL2678965; KS-00001DFD; CTK4C6747; DTXSID80164598; ZINC1535471; BCP17756; BDBM50105015; AKOS030526571; Ro 462005
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 473.5
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C23H27N3O6S
IUPAC Name
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(3-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCO)OC3=CC=CC(=C3)OC
InChI
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)
InChIKey
ZNXOKLWCOWOECF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122044
ChEBI ID
CHEMBL115951
CAS Number
150725-87-4
TTD ID
D0J5HU
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin receptor (EDNR) TTCV6O0 NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003082)
2 In vitro characterization of Ro 46-2005, a novel synthetic non-peptide endothelin antagonist of ETA and ETB receptors. FEBS Lett. 1993 Nov 15;334(2):210-4.