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]
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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: CHEBI:64117
CAS Number: 85379-09-5
TTD ID: D0X1QW

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 Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.