2-(4-(4-((1-(20-(4-(guanidinomethyl)-2,6-diiodopherzoxy)-3,6,9,12,15,18-hexaoxaicosyl)-1H-1,2,3-triazol-4-yl)methoxy)-3,5-diiodophenoxy)-3,5-dimetoxyphenyl)acetic acid

ID: ALA4869033

PubChem CID: 164621478

Max Phase: Preclinical

Molecular Formula: C41H52I4N6O13

Molecular Weight: 1344.51

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc(CNC(=N)N)cc(OC)c1OCCOCCOCCOCCOCCOCCOCCn1nncc1COc1c(I)cc(Oc2c(I)cc(CC(=O)O)cc2I)cc1I

Standard InChI: InChI=1S/C41H52I4N6O13/c1-54-35-19-28(24-48-41(46)47)20-36(55-2)40(35)62-16-15-61-14-13-60-12-11-59-10-9-58-8-7-57-6-5-56-4-3-51-29(25-49-50-51)26-63-38-33(44)22-30(23-34(38)45)64-39-31(42)17-27(18-32(39)43)21-37(52)53/h17-20,22-23,25H,3-16,21,24,26H2,1-2H3,(H,52,53)(H4,46,47,48)

Standard InChI Key: CNSDHPHNXQALLW-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

ITGB3 Tclin Integrin alpha-V/beta-3 (2708 Activities)

Discover Target: ITGB3

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

SK-N-FI (180 Activities)

Explore this target

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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1344.51	Molecular Weight (Monoisotopic): 1343.9771	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: ┄

2-(4-(4-((1-(20-(4-(guanidinomethyl)-2,6-diiodopherzoxy)-3,6,9,12,15,18-hexaoxaicosyl)-1H-1,2,3-triazol-4-yl)methoxy)-3,5-diiodophenoxy)-3,5-dimetoxyphenyl)acetic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source