4-(benzo[d]oxazol-2-yl)-2-chlorophenol

ID: ALA399093

Chembl Id: CHEMBL399093

PubChem CID: 135752522

Max Phase: Preclinical

Molecular Formula: C13H8ClNO2

Molecular Weight: 245.66

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Oc1ccc(-c2nc3ccccc3o2)cc1Cl

Standard InChI:  InChI=1S/C13H8ClNO2/c14-9-7-8(5-6-11(9)16)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H

Standard InChI Key:  MMRWATBCSASKAI-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA399093

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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: 245.66Molecular Weight (Monoisotopic): 245.0244AlogP: 3.85#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: 7.07CX Basic pKa: 0.17CX LogP: 3.65CX LogD: 3.15
Aromatic Rings: 3Heavy Atoms: 17QED Weighted: 0.71Np Likeness Score: -1.12

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