Details of the Drug

General Information of Drug (ID: DMAQ6DS)

Drug Name

BP-897

Synonyms

BP 897; BP-897; BP897; UNII-2FVL90IM8I; 2FVL90IM8I; CHEMBL25236; 314776-92-6; N-[4-(4-(2-Methoxyphenyl)piperazinyl)butyl]-2-naphthamide; N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide; BP-897 free base; SPBio_002558; SR-01000075725; DO-687; Prestwick-07H10; Prestwick3_000559; Prestwick2_000559; Prestwick1_000559; Prestwick0_000559; Lopac-B-9308; 2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-; AC1MI4Y9; Lopac0_000165; BSPBio_000637; SCHEMBL2125882; GTPL7625; BPBio1_000701

Indication

Disease Entry	ICD 11	Status	REF
Cocaine addiction	6C45.2	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

417.5

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C26H31N3O2
IUPAC Name: N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide
Canonical SMILES: COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4C=C3
InChI: InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
InChIKey: MNHDKMDLOJSCGN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3038495
ChEBI ID: CHEBI:92310
CAS Number: 192384-87-5
TTD ID: D0EE6L

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	Modulator	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
D(3) dopamine receptor (DRD3)	OT0OFFKB	DRD3_HUMAN	Protein Interaction/Cellular Processes	[3]

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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

Cocaine addiction

ICD Disease Classification

6C45.2

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: 7625).
2	BP 897, a selective dopamine D3 receptor ligand with therapeutic potential for the treatment of cocaine-addiction.CNS Drug Rev.2003 Summer;9(2):141-58.
3	N-(omega-(4-(2-methoxyphenyl)piperazin-1-yl)alkyl)carboxamides as dopamine D2 and D3 receptor ligands. J Med Chem. 2003 Aug 28;46(18):3883-99. doi: 10.1021/jm030836n.