Details of the Drug

General Information of Drug (ID: DMWAR1T)

Drug Name

Ro 61-8048

Synonyms

199666-03-0; Ro61-8048; 3,4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide; Ro-61-8048; 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide; CHEMBL134915; 3,4-Dimethoxy-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-benzenesulfonamide; CHEBI:34953; C14126; MFCD11040807; 3,4-Dimethoxy-N-[4-(3-nitrophenyl)thiazol-2-yl]benzenesulfonamide; C17H15N3O6S2; Benzenesulfonamide, 3,4-dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]-; AC1NQZWG; 7ZR; SCHEMBL424256; AOB1234; DTXSID20415218; EX-A805; SYN5225; HMS3886F06; BCP07470; ZINC1546077; 4013AH; BDBM50061916; s8172; AKOS024457509; CCG-222062; CS-3332; NE62855; SB19626; NCGC00370730-07; NCGC00370730-09; NCGC00370730-13; AC-32906; AK312615; AS-16581; DA-43342; HY-12347; B7334; FT-0700256; EC-000.2437; Ro 61-8048, >=98% (HPLC); J-012900; Q27116332; 3,4-Dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]-benzenesulfonamide; 3,4-Dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]benzenesulfonamide; 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzene-1-sulfonamide

Indication

Disease Entry	ICD 11	Status	REF
Neurodegenerative disorder	8A20-8A23	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

421.5

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C17H15N3O6S2
IUPAC Name: 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
Canonical SMILES: COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OC
InChI: InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5282337
ChEBI ID: CHEBI:34953
CAS Number: 199666-03-0
TTD ID: DJ7Z5W

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kynurenine 3-hydroxylase (KMO)	TTIY56R	KMO_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Tryptophan metabolism as a common therapeutic target in cancer, neurodegeneration and beyond. Nat Rev Drug Discov. 2019 May;18(5):379-401.
2	Modification of kynurenine pathway via inhibition of kynurenine hydroxylase attenuates surgical brain injury complications in a male rat model. J Neurosci Res. 2020 Jan;98(1):155-167.