4,4'-(4,4'-(3,3'-(1,1'-(2,2'-(2,2'-oxybis(ethane-2,1-diyl)bis(oxy))bis(ethane-2,1-diyl))bis(1H-1,2,3-triazole-4,1-diyl))bis(propane-3,1-diyl))bis(oxy)bis(3-methoxy-4,1-phenylene))bis(methylene)bis(1-(2-methoxyphenyl)piperazine)

ID: ALA1803029

PubChem CID: 53364227

Max Phase: Preclinical

Molecular Formula: C56H76N10O9

Molecular Weight: 1033.28

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(CCOCCOCCOCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1

Standard InChI: InChI=1S/C56H76N10O9/c1-67-51-15-7-5-13-49(51)63-25-21-61(22-26-63)41-45-17-19-53(55(39-45)69-3)74-31-9-11-47-43-65(59-57-47)29-33-71-35-37-73-38-36-72-34-30-66-44-48(58-60-66)12-10-32-75-54-20-18-46(40-56(54)70-4)42-62-23-27-64(28-24-62)50-14-6-8-16-52(50)68-2/h5-8,13-20,39-40,43-44H,9-12,21-38,41-42H2,1-4H3

Standard InChI Key: XPOOQWFDTCQYTN-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: 1033.28	Molecular Weight (Monoisotopic): 1032.5797	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

4,4'-(4,4'-(3,3'-(1,1'-(2,2'-(2,2'-oxybis(ethane-2,1-diyl)bis(oxy))bis(ethane-2,1-diyl))bis(1H-1,2,3-triazole-4,1-diyl))bis(propane-3,1-diyl))bis(oxy)bis(3-methoxy-4,1-phenylene))bis(methylene)bis(1-(2-methoxyphenyl)piperazine)

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source