| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104473
Max Phase: Preclinical
Molecular Formula: C16H9Cl3F2N2
Molecular Weight: 373.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(Cl)c(-c2c(F)ccc(Cl)c2F)n1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C16H9Cl3F2N2/c1-8-22-16(19)15(13-12(20)7-6-11(18)14(13)21)23(8)10-4-2-9(17)3-5-10/h2-7H,1H3
Standard InChI Key: MBRZYNLDECLOLS-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: 373.62 | Molecular Weight (Monoisotopic): 371.9799 | AlogP: 6.09 | #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: 3.20 | CX LogP: 5.74 | CX LogD: 5.74 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -1.54 |
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):