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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
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 247.20 | Molecular Weight (Monoisotopic): 247.0445 | AlogP: 3.48 | #Rotatable Bonds: 1 |
Polar Surface Area: 46.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 6.75 | CX Basic pKa: 0.09 | CX LogP: 3.33 | CX LogD: 2.61 |
Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np 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] |