3-(4-((5-fluoro-2-methoxyphenoxy)methyl)phenyl)propanoic acid

ID: ALA4751137

PubChem CID: 162652317

Max Phase: Preclinical

Molecular Formula: C17H17FO4

Molecular Weight: 304.32

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1ccc(F)cc1OCc1ccc(CCC(=O)O)cc1

Standard InChI:  InChI=1S/C17H17FO4/c1-21-15-8-7-14(18)10-16(15)22-11-13-4-2-12(3-5-13)6-9-17(19)20/h2-5,7-8,10H,6,9,11H2,1H3,(H,19,20)

Standard InChI Key:  IRSYGMGLIIMIBP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.2829  -11.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2800  -10.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714  -10.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862  -10.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4016  -10.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1108  -10.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3985   -9.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571  -11.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497  -11.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417  -11.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275  -11.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264  -12.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388  -13.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434  -12.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410  -13.8778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370  -10.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457  -10.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 21  1  0
 21 22  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4751137

    ---

Associated Targets(Human)

FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 304.32Molecular Weight (Monoisotopic): 304.1111AlogP: 3.43#Rotatable Bonds: 7
Polar Surface Area: 55.76Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 4.16CX Basic pKa: CX LogP: 3.61CX LogD: 0.55
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.85Np Likeness Score: -0.51

References

1. Xu F,Zhao Y,Zhou H,Li C,Zhang X,Hou T,Qu L,Wei L,Wang J,Liu Y,Liang X.  (2020)  Synthesis and evaluation of 3-(4-(phenoxymethyl)phenyl)propanoic acid and N-phenylbenzenesulfonamide derivatives as FFA4 agonists.,  30  (24): [PMID:33127539] [10.1016/j.bmcl.2020.127650]

Source