Details of the Drug

General Information of Drug (ID: DM4QRV9)

Drug Name

3-(1-Propyl-pyrrolidin-3-yl)-phenol

Synonyms

CHEMBL81675; 3-(1-Propyl-pyrrolidin-3-yl)-phenol; SCHEMBL7316143

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)

205.3

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H19NO
IUPAC Name: 3-(1-propylpyrrolidin-3-yl)phenol
Canonical SMILES: CCCN1CCC(C1)C2=CC(=CC=C2)O
InChI: InChI=1S/C13H19NO/c1-2-7-14-8-6-12(10-14)11-4-3-5-13(15)9-11/h3-5,9,12,15H,2,6-8,10H2,1H3
InChIKey: WPYVGSUSOOZONM-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Inhibitor	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[1]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_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
5-HT 1A receptor (HTR1A)	DTT	HTR1A	1.49E-05	-0.22	-0.58
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

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References

1	Regioselective synthesis of 3-aryl substituted pyrrolidines via palladium catalyzed arylation: pharmacological evaluation for central dopaminergic and serotonergic activity, Bioorg. Med. Chem. Lett. 7(3):241-246 (1997).