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]
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
CHEMBL92310
CAS Number
192384-87-5
TTD ID
D0EE6L
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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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 Modulator [2]

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]
Molecular Interaction Atlas (MIA) 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) 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.