Details of the Drug

General Information of Drug (ID: DMD2NXL)

• Drug Name: 1-[3-(2-Benzyl-phenoxy)-propyl]-pyrrolidine
• Synonyms: CHEMBL187367; 1-[3-(2-Benzyl-phenoxy)-propyl]-pyrrolidine; ZINC13581632

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 295.4
  Logarithm of the Partition Coefficient (xlogp); 4.7
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C20H25NO
  IUPAC Name: 1-[3-(2-benzylphenoxy)propyl]pyrrolidine
  Canonical SMILES: C1CCN(C1)CCCOC2=CC=CC=C2CC3=CC=CC=C3
  InChI: InChI=1S/C20H25NO/c1-2-9-18(10-3-1)17-19-11-4-5-12-20(19)22-16-8-15-21-13-6-7-14-21/h1-5,9-12H,6-8,13-17H2
  InChIKey: SECXHJRGBAZUCO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11335419
  TTD ID: D0E1RX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D1 receptor (D1R)	TTZFYLI	DRD1_HUMAN	Inhibitor	[1]
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]
Dopamine D5 receptor (D5R)	TTS2PH3	DRD5_HUMAN	Inhibitor	[1]

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 D1 receptor (D1R)	DTT	DRD1	8.99E-01	-0.06	-0.3
Dopamine D2 receptor (D2R)	DTT	DRD2	2.20E-03	-0.51	-1.35
Dopamine D4 receptor (D4R)	DTT	DRD4	1.90E-01	0.19	0.76
Dopamine D3 receptor (D3R)	DTT	DRD3	2.84E-03	0.13	2

References

• [1] Dopamine/serotonin receptor ligands. 9. Oxygen-containing midsized heterocyclic ring systems and nonrigidized analogues. A step toward dopamine D5 ... J Med Chem. 2004 Aug 12;47(17):4155-8.