ID: ALA255069
Chembl Id: CHEMBL255069
Cas Number: 154715-81-8
PubChem CID: 23722944
Max Phase: Preclinical
Molecular Formula: C15H13NO
Molecular Weight: 223.28
Molecule Type: Small molecule
Associated Items:
Synonyms: 2-(3,5-Dimethylphenyl)Benzo[D]Oxazole | 2-(3,5-Dimethylphenyl)-1,3-Benzoxazole|154715-81-8|2-(3,5-DIMETHYL-PHENYL)-BENZOOXAZOLE|M3R7JN0FDL|2-(3,5-dimethylphenyl)benzo[d]oxazole|Benzoxazole, 2-(3,5-dimethylphenyl)-|2-(3,5-dimethylphenyl)benzoxazole|UNII-M3R7JN0FDL|CHEMBL255069|SCHEMBL4156144|DTXSID60635817|DB08207|MR6|PD004644|NS00071471|Q27097433
Canonical SMILES: Cc1cc(C)cc(-c2nc3ccccc3o2)c1
Standard InChI: InChI=1S/C15H13NO/c1-10-7-11(2)9-12(8-10)15-16-13-5-3-4-6-14(13)17-15/h3-9H,1-2H3
Standard InChI Key: BIHLSRJPJFOESJ-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 223.28 | Molecular Weight (Monoisotopic): 223.0997 | AlogP: 4.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.15 | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: -1.29 |
| 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] |
| 2. Johnson SM, Connelly S, Wilson IA, Kelly JW.. (2008) Toward optimization of the linker substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies., 51 (20): [PMID:18811132] [10.1021/jm800435s] |
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