Details of the Drug

General Information of Drug (ID: DMSPMHE)

Drug Name

[2-(1H-Benzoimidazol-4-yloxy)-ethyl]-benzyl-amine

Synonyms

CHEMBL89420; [2-(1H-Benzoimidazol-4-yloxy)-ethyl]-benzyl-amine; SCHEMBL8120489; BDBM50081111

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): 0

Molecular Weight (mw)

267.33

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H17N3O
IUPAC Name: 2-(1H-benzimidazol-4-yloxy)-N-benzylethanamine
Canonical SMILES: C1=CC=C(C=C1)CNCCOC2=CC=CC3=C2N=CN3
InChI: InChI=1S/C16H17N3O/c1-2-5-13(6-3-1)11-17-9-10-20-15-8-4-7-14-16(15)19-12-18-14/h1-8,12,17H,9-11H2,(H,18,19)
InChIKey: XQWCSGWUJUEAQM-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[1]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Inhibitor	[1]
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

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
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	New generation dopaminergic agents. 7. Heterocyclic bioisosteres that exploit the 3-OH-phenoxyethylamine D2 template. Bioorg Med Chem Lett. 1999 Sep 6;9(17):2593-8.