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]
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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: CHEBI:64093
CAS Number: 76778-22-8
TTD ID: D07OOI

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]

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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
Angiotensin II receptor type-1 (AGTR1)	DTT	AGTR1	8.95E-01	1.34E-02	0.07

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: 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.