4-Phenyl-1-(1-phenyl-1H-pyrrol-3-ylmethyl)-piperidine

Names and Identifiers

Canonical SMILES: c1ccc(C2CCN(Cc3ccn(-c4ccccc4)c3)CC2)cc1

Standard InChI: InChI=1S/C22H24N2/c1-3-7-20(8-4-1)21-12-14-23(15-13-21)17-19-11-16-24(18-19)22-9-5-2-6-10-22/h1-11,16,18,21H,12-15,17H2

Standard InChI Key: UTWBPURYALKZBN-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA144835
4-Phenyl-1-(1-phenyl-1H-pyrrol-3-ylmethyl)-piperidine

Associated Targets(Human)

DRD4 Tchem Dopamine D4 receptor (7907 Activities)

Discover Target: DRD4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

DRD2 Dopamine D2 receptor (26 Activities)

Discover Target: DRD2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD3 Dopamine D3 receptor (16 Activities)

Discover Target: DRD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 316.45	Molecular Weight (Monoisotopic): 316.1939	AlogP: 4.86	#Rotatable Bonds: 4
Polar Surface Area: 8.17	Molecular Species: BASE	HBA: 2	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.92	CX LogP: 5.15	CX LogD: 3.62
Aromatic Rings: 3	Heavy Atoms: 24	QED Weighted: 0.67	Np Likeness Score: -1.07

References

1. Thurkauf A, Yuan J, Chen X, Wasley JW, Meade R, Woodruff KH, Huston K, Ross PC.. (1995) 1-Phenyl-3-(aminomethyl)pyrroles as potential antipsychotic agents. Synthesis and dopamine receptor binding., 38 (25): [PMID:8523409] [10.1021/jm00025a013]

Source

Source(1):

Scientific Literature