Details of the Drug

General Information of Drug (ID: DMGQDLU)

Drug Name
[3H]GBR12935
Synonyms
1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine; Gbr 12935; 76778-22-8; GBR-12935; GBR12935; 1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine; UNII-9J9974WIBA; CHEMBL26320; 9J9974WIBA; CHEBI:64093; 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine; 1-(2-(benzhydryloxy)ethyl)-4-(3-phenylpropyl)piperazine; Piperazine, 1-(2-(diphenylmethoxy)ethyl)-4-(3-phenylpropyl)-; Piperazine, 1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)-; 1-(2-(diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine; 1-(2-(Benzhydryloxy)ethyl)-4-(3-phenylpropyl)piperazine; [3H]-GBR12935
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 414.6
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C28H34N2O
IUPAC Name
1-(2-benzhydryloxyethyl)-4-(3-phenylpropyl)piperazine
Canonical SMILES
C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2
InChIKey
RAQPOZGWANIDQT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3456
ChEBI ID
CHEMBL26320
CAS Number
76778-22-8
TTD ID
D07OOI
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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensin II receptor type-1 (AGTR1) TT8DBY3 AGTR1_HUMAN Antagonist [2]
Dopamine transporter (DAT) TTVBI8W SC6A3_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) 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
Angiotensin II receptor type-1 (AGTR1) DTT AGTR1 8.95E-01 1.34E-02 0.07
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: 4638).
2 Specific binding of 1-[2-(diphenylmethoxy)ethyl]-4-(3-phenyl propyl) piperazine (GBR-12935), an inhibitor of the dopamine transporter, to human CYP2D6. Biochem Pharmacol. 1997 Jun 15;53(12):1937-9.
3 Pharmacological heterogeneity of the cloned and native human dopamine transporter: disassociation of [3H]WIN 35,428 and [3H]GBR 12,935 binding. Mol Pharmacol. 1994 Jan;45(1):125-35.