4-(3-(3,5-dichloro-4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl)benzoic acid

ID: ALA4442948

Chembl Id: CHEMBL4442948

PubChem CID: 155516051

Max Phase: Preclinical

Molecular Formula: C17H12Cl2N2O4

Molecular Weight: 379.20

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1c(Cl)cc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1Cl

Standard InChI:  InChI=1S/C17H12Cl2N2O4/c1-2-24-14-12(18)7-11(8-13(14)19)15-20-16(25-21-15)9-3-5-10(6-4-9)17(22)23/h3-8H,2H2,1H3,(H,22,23)

Standard InChI Key:  CSCGMTDVIBYMPG-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4442948

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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: 379.20Molecular Weight (Monoisotopic): 378.0174AlogP: 4.81#Rotatable Bonds: 5
Polar Surface Area: 85.45Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.68CX Basic pKa: CX LogP: 5.05CX LogD: 1.71
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.69Np Likeness Score: -1.28

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