4-(5-(4,7-dimethylbenzo[d]oxazol-2-yl)-1,2,4-oxadiazol-3-yl)benzoic acid

ID: ALA4562084

Chembl Id: CHEMBL4562084

PubChem CID: 121432507

Max Phase: Preclinical

Molecular Formula: C18H13N3O4

Molecular Weight: 335.32

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)nc12

Standard InChI:  InChI=1S/C18H13N3O4/c1-9-3-4-10(2)14-13(9)19-16(24-14)17-20-15(21-25-17)11-5-7-12(8-6-11)18(22)23/h3-8H,1-2H3,(H,22,23)

Standard InChI Key:  VKSMQHIHCUMOQU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4562084

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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: 335.32Molecular Weight (Monoisotopic): 335.0906AlogP: 3.86#Rotatable Bonds: 3
Polar Surface Area: 102.25Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.72CX Basic pKa: CX LogP: 4.65CX LogD: 1.32
Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.61Np Likeness Score: -0.94

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