Details of the Drug

General Information of Drug (ID: DMYQT2V)

Drug Name

Sibenadet

Synonyms

UNII-N32934RHGW; 154189-40-9; CHEMBL82663; N32934RHGW; Sibenadet [INN:BAN]; AC1L4DOB; SCHEMBL48983; DTXSID50165552; AR-C 68397XX; ZINC36268680; ARC-68397; BDBM50128690; AR-C 68397; 4-Hydroxy-7-(2-((2-((3-(2-phenylethoxy)propyl)sulfonyl)ethyl)amino)ethyl)-1,3-benzothiazol-2(3H)-one; SB-07499; 2(3H)-Benzothiazolone, 4-hydroxy-7-(2-((2-((3-(2-phenylethoxy)propyl)sulfonyl)ethyl)amino)ethyl)-; FT-0674579; L001485; 4-Hydroxy-7-{2-[2-(3-phenethyloxy-propane-1-sulfonyl)-ethylamino]-ethyl}-3H-benzothiazol-2-one

Indication

Disease Entry	ICD 11	Status	REF
Chronic obstructive pulmonary disease	CA22	Discontinued in Phase 3	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

464.6

Topological Polar Surface Area (xlogp)

2.7

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C22H28N2O5S2
IUPAC Name: 4-hydroxy-7-[2-[2-[3-(2-phenylethoxy)propylsulfonyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
Canonical SMILES: C1=CC=C(C=C1)CCOCCCS(=O)(=O)CCNCCC2=C3C(=C(C=C2)O)NC(=O)S3
InChI: InChI=1S/C22H28N2O5S2/c25-19-8-7-18(21-20(19)24-22(26)30-21)9-11-23-12-16-31(27,28)15-4-13-29-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)
InChIKey: DBCKRBGYGMVSTI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 183812
CAS Number: 154189-40-9
TTD ID: D0C5PA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-2 (ADRB2)	TT2CJVK	ADRB2_HUMAN	Modulator	[2]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Chronic obstructive pulmonary disease

ICD Disease Classification

CA22

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

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