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
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
ChEBI ID
CHEMBL484599
TTD ID
D0Q3GV
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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 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) Jump to Detail Molecular Expression Atlas of This Drug

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)