Details of the Drug

General Information of Drug (ID: DMEDMC0)

Drug Name
(+)-AJ76
Synonyms
AJ 76; AJ-76; 5-methoxy-1-methyl-2-(n-propylamino)tetralin; 85379-09-5; CHEMBL27441; (+)-AJ 76; CHEBI:64117; (1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine; cis-(+)-5-methoxy-1-methyl-2-(propylamino)tetralin; (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin; 2-Naphthalenamine, 1,2,3,4-tetrahydro-5-methoxy-1-methyl-N-propyl-, (1S-cis)-; Tocris-0678; (+)-AJ76; AC1L3UEJ; a j76; Biomol-NT_000004; GTPL970; SCHEMBL276252; AJ76; BPBio1_001129; DTXSID1043889; BDBM81797; ZINC3995669; PDSP2_000777; BDBM50041959
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 233.35
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H23NO
IUPAC Name
(1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
Canonical SMILES
CCCN[C@@H]1CCC2=C([C@@H]1C)C=CC=C2OC
InChI
InChI=1S/C15H23NO/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3/h5-7,11,14,16H,4,8-10H2,1-3H3/t11-,14+/m0/s1
InChIKey
YGHLYBIUVOLKCV-SMDDNHRTSA-N
Cross-matching ID
PubChem CID
122334
ChEBI ID
CHEMBL64117
CAS Number
85379-09-5
TTD ID
D0X1QW
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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 Antagonist [2]
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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 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 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: 970).
2 Molecular cloning and characterization of a novel dopamine receptor (D3) as a target for neuroleptics. Nature. 1990 Sep 13;347(6289):146-51.