| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4099679
Max Phase: Preclinical
Molecular Formula: C17H13ClF2N2
Molecular Weight: 318.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(C)n(-c2ccc(Cl)cc2)c1-c1c(F)cccc1F
Standard InChI: InChI=1S/C17H13ClF2N2/c1-10-17(16-14(19)4-3-5-15(16)20)22(11(2)21-10)13-8-6-12(18)7-9-13/h3-9H,1-2H3
Standard InChI Key: BAVFKJCBUBNBKY-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase 970 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 318.75 | Molecular Weight (Monoisotopic): 318.0735 | AlogP: 5.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.48 | CX LogP: 4.45 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: -1.51 |
References
| 1. Cornec AS, Monti L, Kovalevich J, Makani V, James MJ, Vijayendran KG, Oukoloff K, Yao Y, Lee VM, Trojanowski JQ, Smith AB, Brunden KR, Ballatore C.. (2017) Multitargeted Imidazoles: Potential Therapeutic Leads for Alzheimer's and Other Neurodegenerative Diseases., 60 (12): [PMID:28530811] [10.1021/acs.jmedchem.7b00475] |
Source
Source(1):