1,8-bis(4-(3-(2-methoxy-4-((4-(2-methoxyphenyl)piperazin-1-yl)methyl)phenoxy)propyl)-1H-1,2,3-triazol-1-yl)octane

ID: ALA1803024

PubChem CID: 53361301

Max Phase: Preclinical

Molecular Formula: C56H76N10O6

Molecular Weight: 985.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1

Standard InChI: InChI=1S/C56H76N10O6/c1-67-51-21-11-9-19-49(51)63-33-29-61(30-34-63)41-45-23-25-53(55(39-45)69-3)71-37-15-17-47-43-65(59-57-47)27-13-7-5-6-8-14-28-66-44-48(58-60-66)18-16-38-72-54-26-24-46(40-56(54)70-4)42-62-31-35-64(36-32-62)50-20-10-12-22-52(50)68-2/h9-12,19-26,39-40,43-44H,5-8,13-18,27-38,41-42H2,1-4H3

Standard InChI Key: JJIBAQPGIKFZRA-UHFFFAOYSA-N

Molfile:

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M  END

Associated Targets(Human)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

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

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

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

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

Calculated Properties

Molecular Weight: 985.29	Molecular Weight (Monoisotopic): 984.5949	AlogP: 8.61	#Rotatable Bonds: 29
Polar Surface Area: 129.76	Molecular Species: NEUTRAL	HBA: 16	HBD: ┄
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 7.36	CX LogP: 9.30	CX LogD: 8.98
Aromatic Rings: 6	Heavy Atoms: 72	QED Weighted: 0.04	Np Likeness Score: -0.74

References

1. Kühhorn J, Hübner H, Gmeiner P.. (2011) Bivalent dopamine D2 receptor ligands: synthesis and binding properties., 54 (13): [PMID:21599022] [10.1021/jm2004859]
2. Kühhorn J, Götz A, Hübner H, Thompson D, Whistler J, Gmeiner P.. (2011) Development of a bivalent dopamine D₂ receptor agonist., 54 (22): [PMID:21999579] [10.1021/jm2009919]

1,8-bis(4-(3-(2-methoxy-4-((4-(2-methoxyphenyl)piperazin-1-yl)methyl)phenoxy)propyl)-1H-1,2,3-triazol-1-yl)octane

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source