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-fluorobenzenesulfonamide

ID: ALA1672885

PubChem CID: 51002601

Max Phase: Preclinical

Molecular Formula: C44H47FN4O14S

Molecular Weight: 906.94

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(CNS(=O)(=O)c4ccc(F)cc4)nn3)c2)cc1

Standard InChI: InChI=1S/C44H47FN4O14S/c1-54-34-9-5-31(6-10-34)44(51)36(41(43(50)63-44)30-4-13-37-38(25-30)62-28-61-37)22-29-23-39(55-2)42(56-3)40(24-29)60-21-20-59-19-18-58-17-16-57-15-14-49-27-33(47-48-49)26-46-64(52,53)35-11-7-32(45)8-12-35/h4-13,23-25,27,46,51H,14-22,26,28H2,1-3H3

Standard InChI Key: SYMLFHWTJLQEBY-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: 906.94	Molecular Weight (Monoisotopic): 906.2794	AlogP: 4.18	#Rotatable Bonds: 24
Polar Surface Area: 206.48	Molecular Species: NEUTRAL	HBA: 17	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 18	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.95	CX Basic pKa: 0.04	CX LogP: 5.10	CX LogD: 5.09
Aromatic Rings: 5	Heavy Atoms: 64	QED Weighted: 0.07	Np Likeness Score: -0.62

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-fluorobenzenesulfonamide

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source