4-(5-(4,7-dimethylbenzofuran-2-yl)-1,2,4-oxadiazol-3-yl)-2-fluorobenzoic acid

ID: ALA4449668

Chembl Id: CHEMBL4449668

PubChem CID: 121414313

Max Phase: Preclinical

Molecular Formula: C19H13FN2O4

Molecular Weight: 352.32

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)c(F)c4)no3)cc12

Standard InChI:  InChI=1S/C19H13FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)18-21-17(22-26-18)11-5-6-12(19(23)24)14(20)7-11/h3-8H,1-2H3,(H,23,24)

Standard InChI Key:  WGPGONBALWALNL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4449668

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Associated Targets(non-human)

Rarb Retinoic acid receptor beta (93 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rara Retinoic acid receptor alpha (153 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rarg Retinoic acid receptor gamma (95 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: 352.32Molecular Weight (Monoisotopic): 352.0859AlogP: 4.60#Rotatable Bonds: 3
Polar Surface Area: 89.36Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 2.96CX Basic pKa: CX LogP: 5.07CX LogD: 1.54
Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.58Np Likeness Score: -1.18

References

1. Goncalves MB, Clarke E, Jarvis CI, Barret Kalindjian S, Pitcher T, Grist J, Hobbs C, Carlstedt T, Jack J, Brown JT, Mills M, Mumford P, Borthwick AD, Corcoran JPT..  (2019)  Discovery and lead optimisation of a potent, selective and orally bioavailable RARβ agonist for the potential treatment of nerve injury.,  29  (8): [PMID:30792038] [10.1016/j.bmcl.2019.02.011]

Source