4-[3-{6-[3,5-Bis-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-phenoxy]-hexyl}-2-(2-carboxy-ethyl)-phenoxy]-butyric acid

ID: ALA1099329

PubChem CID: 46888199

Max Phase: Preclinical

Molecular Formula: C41H44O10

Molecular Weight: 696.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCCO4)cc(-c3ccc4c(c3)OCCO4)c2)c1CCC(=O)O

Standard InChI:  InChI=1S/C41H44O10/c42-40(43)10-6-18-47-35-9-5-8-28(34(35)13-16-41(44)45)7-3-1-2-4-17-46-33-24-31(29-11-14-36-38(26-29)50-21-19-48-36)23-32(25-33)30-12-15-37-39(27-30)51-22-20-49-37/h5,8-9,11-12,14-15,23-27H,1-4,6-7,10,13,16-22H2,(H,42,43)(H,44,45)

Standard InChI Key:  OWRSXPKDANYYNU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1099329

   4-[3-{6-[3,5-Bis-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-phenoxy]-hexyl}-2-(2-carboxy-ethyl)-phenoxy]-butyric acid

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: 696.79

Molecular Weight (Monoisotopic): 696.2934

AlogP: 8.01

#Rotatable Bonds: 18

Polar Surface Area: 129.98

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.12

CX Basic pKa: ┄

CX LogP: 7.86

CX LogD: 2.13

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.10

Np Likeness Score: -0.08

References

1. Goodnow RA, Hicks A, Sidduri A, Kowalczyk A, Dominique R, Qiao Q, Lou JP, Gillespie P, Fotouhi N, Tilley J, Cohen N, Choudhry S, Cavallo G, Tannu SA, Ventre JD, Lavelle D, Tare NS, Oh H, Lamb M, Kurylko G, Hamid R, Wright MB, Pamidimukkala A, Egan T, Gubler U, Hoffman AF, Wei X, Li YL, O'Neil J, Marcano R, Pozzani K, Molinaro T, Santiago J, Singer L, Hargaden M, Moore D, Catala AR, Chao LC, Hermann G, Venkat R, Mancebo H, Renzetti LM..  (2010)  Discovery of novel and potent leukotriene B4 receptor antagonists. Part 1.,  53  (9): [PMID:20380377] [10.1021/jm1001919]

Source

Source(1):

• Scientific Literature