[18F]3-Benzo[1,3]dioxol-5-yl-4-{3-[1-(2-{2-[2-(2-fluoroethoxy)ethoxy]ethoxy}ethyl)-1H-[1,2,3]triazol-4-ylmethoxy]-4,5-dimethoxybenzyl}-5-hydroxy-5-(4-methoxyphenyl)-5H-furan-2-one

ID: ALA1672887

PubChem CID: 51002604

Max Phase: Preclinical

Molecular Formula: C38H42FN3O12

Molecular Weight: 751.76

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: COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCc3cn(CCOCCOCCOCC[18F])nn3)c2)cc1

Standard InChI: InChI=1S/C38H42FN3O12/c1-45-29-7-5-27(6-8-29)38(44)30(35(37(43)54-38)26-4-9-31-32(21-26)53-24-52-31)18-25-19-33(46-2)36(47-3)34(20-25)51-23-28-22-42(41-40-28)11-13-49-15-17-50-16-14-48-12-10-39/h4-9,19-22,44H,10-18,23-24H2,1-3H3/i39-1

Standard InChI Key: MNTUQBKGVBUMOH-JWWFSYOCSA-N

Molfile:

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M  ISO  1  53  18
M  END

Associated Targets(non-human)

Lung (1108 Activities)

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

Kidney (1278 Activities)

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

Liver (8163 Activities)

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

Brain (4203 Activities)

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

Muscle (539 Activities)

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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: 751.76	Molecular Weight (Monoisotopic): 751.2753	AlogP: 4.03	#Rotatable Bonds: 21
Polar Surface Area: 160.31	Molecular Species: NEUTRAL	HBA: 15	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.56	CX Basic pKa: ┄	CX LogP: 4.53	CX LogD: 4.53
Aromatic Rings: 4	Heavy Atoms: 54	QED Weighted: 0.10	Np Likeness Score: -0.27

[18F]3-Benzo[1,3]dioxol-5-yl-4-{3-[1-(2-{2-[2-(2-fluoroethoxy)ethoxy]ethoxy}ethyl)-1H-[1,2,3]triazol-4-ylmethoxy]-4,5-dimethoxybenzyl}-5-hydroxy-5-(4-methoxyphenyl)-5H-furan-2-one

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source