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]
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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
CAS Number: 150725-87-4
TTD ID: D0J5HU

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.