N-[1-(2-{2-[2-(2-{5-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-methoxyphenyl)-5-oxo-2,5-dihydrofuran-3-ylmethyl]-2,3-dimethoxyphenoxy}ethoxy)ethoxy]ethoxy}ethyl)-1H-1,2,3-triazol-4-ylmethyl]-4-fluoro-N-methylbenzenesulfonamide

ID: ALA1672884

PubChem CID: 51003354

Max Phase: Preclinical

Molecular Formula: C45H49FN4O14S

Molecular Weight: 920.97

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCn3cc(CN(C)S(=O)(=O)c4ccc(F)cc4)nn3)c2)cc1

Standard InChI: InChI=1S/C45H49FN4O14S/c1-49(65(53,54)36-12-8-33(46)9-13-36)27-34-28-50(48-47-34)15-16-58-17-18-59-19-20-60-21-22-61-41-25-30(24-40(56-3)43(41)57-4)23-37-42(31-5-14-38-39(26-31)63-29-62-38)44(51)64-45(37,52)32-6-10-35(55-2)11-7-32/h5-14,24-26,28,52H,15-23,27,29H2,1-4H3

Standard InChI Key: WIOFPVOESNSLDC-UHFFFAOYSA-N

Molfile:

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M  END

Associated Targets(non-human)

Ednra Endothelin receptor ET-A (31 Activities)

Discover Target: Ednra

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

Ednrb Endothelin receptor ET-B (15 Activities)

Discover Target: Ednrb

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: 920.97	Molecular Weight (Monoisotopic): 920.2950	AlogP: 4.52	#Rotatable Bonds: 24
Polar Surface Area: 197.69	Molecular Species: NEUTRAL	HBA: 17	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 18	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.56	CX Basic pKa: 0.03	CX LogP: 5.32	CX LogD: 5.32
Aromatic Rings: 5	Heavy Atoms: 65	QED Weighted: 0.07	Np Likeness Score: -0.68

N-[1-(2-{2-[2-(2-{5-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-methoxyphenyl)-5-oxo-2,5-dihydrofuran-3-ylmethyl]-2,3-dimethoxyphenoxy}ethoxy)ethoxy]ethoxy}ethyl)-1H-1,2,3-triazol-4-ylmethyl]-4-fluoro-N-methylbenzenesulfonamide

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source