Details of the Drug

General Information of Drug (ID: DM5VJAF)

• Drug Name: SB-271046
• Synonyms: 209481-20-9; SB-271046; SB271046; Sb 271046; 5-chloro-N-(4-methoxy-3-(piperazin-1-yl)phenyl)-3-methylbenzo[b]thiophene-2-sulfonamide; UNII-L3SK5KX24S; L3SK5KX24S; CHEMBL431298; SB-271,046; C20H22ClN3O3S2; 5-Chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methylbenzo[b]thiophene-2-sulfonamide; 5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide; 5-Chloro-N-(4-methoxy-3-(1-piperazinyl)phenyl)-3-methylbenzo(b)thiophene-2-sulfonamide; AC1NSM3X; GTPL276; SCHEMBL194700; SB271046 HCl; BDBM28583; SB

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 452
  Topological Polar Surface Area (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C20H22ClN3O3S2
  IUPAC Name: 5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide
  Canonical SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OC)N4CCNCC4
  InChI: InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
  InChIKey: LOCQRDBFWSXQQI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5312149
  CAS Number: 209481-20-9
  TTD ID: D07LRJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Inhibitor	[2]
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Inhibitor	[2]
5-HT 2C receptor (HTR2C)	TTWJBZ5	5HT2C_HUMAN	Inhibitor	[2]
5-HT 6 receptor (HTR6)	TTJS8PY	5HT6R_HUMAN	Inhibitor	[3]
5-HT 7 receptor (HTR7)	TTO9X1H	5HT7R_HUMAN	Inhibitor	[2]
Dopamine D1 receptor (D1R)	TTZFYLI	DRD1_HUMAN	Inhibitor	[2]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[2]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Inhibitor	[2]
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D1 receptor (D1R)	DTT	DRD1	8.99E-01	-0.06	-0.3
5-HT 1A receptor (HTR1A)	DTT	HTR1A	5.70E-01	-0.13	-0.53
Dopamine D2 receptor (D2R)	DTT	DRD2	2.20E-03	-0.51	-1.35
Dopamine D4 receptor (D4R)	DTT	DRD4	1.90E-01	0.19	0.76
Dopamine D3 receptor (D3R)	DTT	DRD3	2.84E-03	0.13	2

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