4-(benzo[d]oxazol-2-yl)-2,6-difluorophenol

ID: ALA251921

Chembl Id: CHEMBL251921

PubChem CID: 135823127

Max Phase: Preclinical

Molecular Formula: C13H7F2NO2

Molecular Weight: 247.20

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Oc1c(F)cc(-c2nc3ccccc3o2)cc1F

Standard InChI:  InChI=1S/C13H7F2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H

Standard InChI Key:  RSCHXFOPWWGHAQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA251921

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Associated Targets(Human)

TTR Tclin Transthyretin (2847 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
THRA Tclin Thyroid hormone receptor (146 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 247.20Molecular Weight (Monoisotopic): 247.0445AlogP: 3.48#Rotatable Bonds: 1
Polar Surface Area: 46.26Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 6.75CX Basic pKa: 0.09CX LogP: 3.33CX LogD: 2.61
Aromatic Rings: 3Heavy Atoms: 18QED Weighted: 0.72Np Likeness Score: -1.18

References

1. Johnson SM, Connelly S, Wilson IA, Kelly JW..  (2008)  Biochemical and structural evaluation of highly selective 2-arylbenzoxazole-based transthyretin amyloidogenesis inhibitors.,  51  (2): [PMID:18095641] [10.1021/jm0708735]

Source