Details of the Drug

General Information of Drug (ID: DMTC4G0)

Drug Name

Benzyl-[2-(1H-indazol-4-yloxy)-ethyl]-amine

Synonyms

CHEMBL87137; Benzyl-[2-(1H-indazol-4-yloxy)-ethyl]-amine; SCHEMBL8612003; BDBM50081109

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): 0

Molecular Weight (mw)

267.33

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H17N3O
IUPAC Name: N-benzyl-2-(1H-indazol-4-yloxy)ethanamine
Canonical SMILES: C1=CC=C(C=C1)CNCCOC2=CC=CC3=C2C=NN3
InChI: InChI=1S/C16H17N3O/c1-2-5-13(6-3-1)11-17-9-10-20-16-8-4-7-15-14(16)12-18-19-15/h1-8,12,17H,9-11H2,(H,18,19)
InChIKey: WYGBVOBBNUHWLX-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]

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Molecular Interaction Atlas (MIA)

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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)

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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.