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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

274.36

Logarithm of the Partition Coefficient (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

Repurposed Drugs (RPD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	S32504, a novel naphtoxazine agonist at dopamine D3/D2 receptors: II. Actions in rodent, primate, and cellular models of antiparkinsonian activity ... J Pharmacol Exp Ther. 2004 Jun;309(3):921-35.
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)