Details of the Drug

General Information of Drug (ID: DM0URSE)

Drug Name

1-(2,3-Dihydro-1H-indol-5-ylmethyl)-propylamine

Synonyms

CHEMBL31171; 1-(2,3-Dihydro-1H-indol-5-ylmethyl)-propylamine; 1H-Indole-5-ethanamine, alpha-ethyl-2,3-dihydro-; BDBM50025077

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)

190.28

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C12H18N2
IUPAC Name: 1-(2,3-dihydro-1H-indol-5-yl)butan-2-amine
Canonical SMILES: CCC(CC1=CC2=C(C=C1)NCC2)N
InChI: InChI=1S/C12H18N2/c1-2-11(13)8-9-3-4-12-10(7-9)5-6-14-12/h3-4,7,11,14H,2,5-6,8,13H2,1H3
InChIKey: WHXRWSJORCUAFO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[1]
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_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 transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99

Molecular Expression Atlas (MEA)

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References

1	Selective monoamine oxidase inhibitors. 3. Cyclic compounds related to 4-aminophenethylamine. Preparation and neuron-selective action of some 5-(2-... J Med Chem. 1986 Aug;29(8):1406-12.