Details of the Drug

General Information of Drug (ID: DMIJCH1)

Drug Name
GR-218231
Synonyms
GR 218231; GR218231; CHEMBL131556; 175442-95-2; (+)-(2R)-1,2,3,4-Tetrahydro-6-[[(4-methoxyphenyl)sulfonyl]methyl]-N,N-dipropyl-2-naphthalenamine; (2R)-6-[(4-methoxyphenyl)sulfonylmethyl]-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine; AC1NSM1X; GR 218,231; GTPL70; SCHEMBL626977; DTXSID70415546; ZINC3824084; PDSP2_001398; PDSP1_001414; BDBM50214486; (3R)-N,N-Dipropyl-7-(4-methoxyphenylsulfonylmethyl)tetralin-3beta-amine
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 415.6
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H33NO3S
IUPAC Name
6-[(4-methoxyphenyl)sulfonylmethyl]-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
Canonical SMILES
CCCN(CCC)C1CCC2=C(C1)C=CC(=C2)CS(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C24H33NO3S/c1-4-14-25(15-5-2)22-9-8-20-16-19(6-7-21(20)17-22)18-29(26,27)24-12-10-23(28-3)11-13-24/h6-7,10-13,16,22H,4-5,8-9,14-15,17-18H2,1-3H3
InChIKey
HUXFXXWYIRBVJR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24840389
TTD ID
D01ZSF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D3 receptor (D3R) DTT DRD3 5.74E-02 0.05 0.34
Dopamine D3 receptor (D3R) DTT DRD3 2.15E-01 -0.05 -0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design, synthesis, and binding affinities of potential positron emission tomography (PET) ligands with optimal lipophilicity for brain imaging of t... Bioorg Med Chem. 2009 Jan 15;17(2):758-66.