1-Cyclohexyl-4-({3-methoxy-4-[3-(1-{8-[4-(3-{2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy}propyl)-1H-1,2,3-triazole-1-yl]octyl}-1H-1,2,3-triazole-4-yl)propoxy]phenyl}methyl)piperazine

ID: ALA1803055

PubChem CID: 53363202

Max Phase: Preclinical

Molecular Formula: C55H80N10O5

Molecular Weight: 961.31

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(C5CCCCC5)CC4)cc3OC)nn2)nn1

Standard InChI: InChI=1S/C55H80N10O5/c1-66-51-22-12-11-21-50(51)63-35-31-61(32-36-63)42-46-24-26-53(55(40-46)68-3)70-38-16-18-48-44-65(59-57-48)28-14-7-5-4-6-13-27-64-43-47(56-58-64)17-15-37-69-52-25-23-45(39-54(52)67-2)41-60-29-33-62(34-30-60)49-19-9-8-10-20-49/h11-12,21-26,39-40,43-44,49H,4-10,13-20,27-38,41-42H2,1-3H3

Standard InChI Key: PTGSXEXRDSETGR-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: 961.31	Molecular Weight (Monoisotopic): 960.6313	AlogP: 8.73	#Rotatable Bonds: 28
Polar Surface Area: 120.53	Molecular Species: BASE	HBA: 15	HBD: ┄
#RO5 Violations: 3	HBA (Lipinski): 15	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 8.88	CX LogP: 9.37	CX LogD: 7.71
Aromatic Rings: 5	Heavy Atoms: 70	QED Weighted: 0.04	Np Likeness Score: -0.85

1-Cyclohexyl-4-({3-methoxy-4-[3-(1-{8-[4-(3-{2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy}propyl)-1H-1,2,3-triazole-1-yl]octyl}-1H-1,2,3-triazole-4-yl)propoxy]phenyl}methyl)piperazine

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source