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

ID: ALA1672883

PubChem CID: 51003353

Max Phase: Preclinical

Molecular Formula: C46H51FN4O13

Molecular Weight: 886.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCn3cc(CCCCOc4cccnc4F)nn3)c2)cc1

Standard InChI:  InChI=1S/C46H51FN4O13/c1-54-35-12-10-33(11-13-35)46(53)36(42(45(52)64-46)32-9-14-37-39(28-32)63-30-62-37)25-31-26-40(55-2)43(56-3)41(27-31)61-24-23-59-22-21-58-20-19-57-18-16-51-29-34(49-50-51)7-4-5-17-60-38-8-6-15-48-44(38)47/h6,8-15,26-29,53H,4-5,7,16-25,30H2,1-3H3

Standard InChI Key:  PQUPMJZRSQYJQD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1672883

   3-Benzo[1,3]dioxol-5-yl-4-[3-(2-{2-[2-(2-{4-[4-(2-fluoropyridin-3-yloxy)butyl]-1,2,3-triazol-1-yl}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: 886.93

Molecular Weight (Monoisotopic): 886.3437

AlogP: 5.50

#Rotatable Bonds: 26

Polar Surface Area: 182.43

Molecular Species: NEUTRAL

HBA: 17

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.56

CX Basic pKa: 0.45

CX LogP: 6.26

CX LogD: 6.26

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.04

Np Likeness Score: -0.32

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