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

ID: ALA1672882

PubChem CID: 51003352

Max Phase: Preclinical

Molecular Formula: C51H61FN4O17

Molecular Weight: 1021.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cccnc4F)nn3)c2)cc1

Standard InChI:  InChI=1S/C51H61FN4O17/c1-59-40-9-7-38(8-10-40)51(58)41(47(50(57)73-51)37-6-11-42-44(32-37)72-35-71-42)29-36-30-45(60-2)48(61-3)46(31-36)70-28-26-67-22-20-64-17-18-65-23-24-68-34-39-33-56(55-54-39)13-14-62-15-16-63-19-21-66-25-27-69-43-5-4-12-53-49(43)52/h4-12,30-33,58H,13-29,34-35H2,1-3H3

Standard InChI Key:  FKMCDNBBXIHJCM-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1672882

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

Molecule Features

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: 1021.06

Molecular Weight (Monoisotopic): 1020.4016

AlogP: ┄

#Rotatable Bonds: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Michel K, Büther K, Law MP, Wagner S, Schober O, Hermann S, Schäfers M, Riemann B, Höltke C, Kopka K..  (2011)  Development and evaluation of endothelin-A receptor (radio)ligands for positron emission tomography.,  54  (4): [PMID:21275367] [10.1021/jm101110w]

Source

Source(1):

• Scientific Literature