| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1269621
Max Phase: Preclinical
Molecular Formula: C15H13ClN2O
Molecular Weight: 272.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(Nc2nc3cc(Cl)ccc3o2)cc1
Standard InChI: InChI=1S/C15H13ClN2O/c1-2-10-3-6-12(7-4-10)17-15-18-13-9-11(16)5-8-14(13)19-15/h3-9H,2H2,1H3,(H,17,18)
Standard InChI Key: CKVTZZTZMCGPHV-UHFFFAOYSA-N
Associated Targets(non-human)
Arachidonate 5-lipoxygenase 121 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Properties
| Molecular Weight: 272.74 | Molecular Weight (Monoisotopic): 272.0716 | AlogP: 4.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.28 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -1.63 |
References
| 1. Song H, Oh SR, Lee HK, Han G, Kim JH, Chang HW, Doh KE, Rhee HK, Choo HY.. (2010) Synthesis and evaluation of benzoxazole derivatives as 5-lipoxygenase inhibitors., 18 (21): [PMID:20870413] [10.1016/j.bmc.2010.08.047] |
Source
Source(1):