Details of the Drug

General Information of Drug (ID: DMD2QVO)

Drug Name

2-(7-(benzyloxy)-1H-indol-3-yl)ethanamine

Synonyms

7-Benzyloxytryptamine; 31677-75-5; 2-(7-(benzyloxy)-1H-indol-3-yl)ethanamine; CHEMBL460302; 2-[7-(benzyloxy)-1h-indol-3-yl]ethanamine; JOYGWYISRWPUIM-UHFFFAOYSA-N; 3-(2-AMINOETHYL)-7-BENZYLOXYINDOLE; 1H-Indole-3-ethanamine,7-(phenylmethoxy)-; B-2160; NSC92541; 7-Benzyloxytriptamine; AC1Q57HL; SCHEMBL5167328; AC1L63X1; CTK4G7564; ZINC39096; 7-Benzyloxytryptamine, free base; DTXSID60293835; 6038AH; NSC-92541; BDBM50247069; AKOS024282335; 7-(Benzyloxy)-1H-indole-3-ethanamine; MCULE-8072963757; ACM31677755; ST055630

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)

266.34

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H18N2O
IUPAC Name: 2-(7-phenylmethoxy-1H-indol-3-yl)ethanamine
Canonical SMILES: C1=CC=C(C=C1)COC2=CC=CC3=C2NC=C3CCN
InChI: InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2
InChIKey: JOYGWYISRWPUIM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 260806
CAS Number: 31677-75-5
TTD ID: D0C8MT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene A-4 hydrolase (LTA4H)	TTXZEAJ	LKHA4_HUMAN	Inhibitor	[2]
Long transient receptor potential channel 8 (TRPM8)	TTXDKTO	TRPM8_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Leukotriene A-4 hydrolase (LTA4H)	DTT	LTA4H	1.31E-48	-1.22	-2.21

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	5-benzyloxytryptamine as an antagonist of TRPM8. Bioorg Med Chem Lett. 2010 Dec 1;20(23):7076-9.
2	Discovery of multitarget inhibitors by combining molecular docking with common pharmacophore matching. J Med Chem. 2008 Dec 25;51(24):7882-8.