Details of the Drug

General Information of Drug (ID: DM4V8ZD)

• Drug Name: S32504
• Synonyms: CHEMBL484599; SCHEMBL3831115; BDBM86473; LS-192133; S32504 (+); (+/-)-trans-3,4,4a,5,6,10b-hexahydro-9-carbamoyl-4-propyl-2h-naphth[1,2-b]-1,4-oxazine

Indication

Disease Entry	ICD 11	Status	REF
Parkinson disease	8A00.0	Preclinical	[1]
Major depressive disorder	6A70.3	Terminated	[2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 274.36
  Topological Polar Surface Area (xlogp); 1.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H22N2O2
  IUPAC Name: (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide
  Canonical SMILES: CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)C(=O)N
  InChI: InChI=1S/C16H22N2O2/c1-2-7-18-8-9-20-15-13-10-12(16(17)19)4-3-11(13)5-6-14(15)18/h3-4,10,14-15H,2,5-9H2,1H3,(H2,17,19)/t14-,15-/m1/s1
  InChIKey: XKTRZPQOQOCNJU-HUUCEWRRSA-N
• Cross-matching ID:
  PubChem CID: 15389743
  TTD ID: D0Q3GV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Modulator	[1]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Modulator	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Parkinson disease
• ICD Disease Classification: 8A00.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D2 receptor (D2R)	DTT	DRD2	2.20E-03	-0.51	-1.35
Dopamine D3 receptor (D3R)	DTT	DRD3	2.84E-03	0.13	2

References

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• [2] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800012906)
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• [5] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800031127)
• [6] Pharmacology of pramipexole, a dopamine D3-preferring agonist useful in treating Parkinson's disease. Clin Neuropharmacol. 1998 May-Jun;21(3):141-51.
• [7] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
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• [16] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3639).
• [17] Receptor reserve-dependent properties of antipsychotics at human dopamine D2 receptors. Eur J Pharmacol. 2009 Apr 1;607(1-3):35-40.
• [18] [The benzamides tiapride, sulpiride, and amisulpride in treatment for Tourette's syndrome]. Nervenarzt. 2007 Mar;78(3):264, 266-8, 270-1.
• [19] Modulatory role of dopamine D2 receptors and fundamental role of L-type Ca2+ channels in the induction of long-term potentiation in the basolateral... Eur J Pharmacol. 2009 Mar 15;606(1-3):90-3.
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