| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4129409
Max Phase: Preclinical
Molecular Formula: C13H9F3N2O
Molecular Weight: 266.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(F)c(F)c1Nc1ccccc1F
Standard InChI: InChI=1S/C13H9F3N2O/c14-8-3-1-2-4-10(8)18-12-7(13(17)19)5-6-9(15)11(12)16/h1-6,18H,(H2,17,19)
Standard InChI Key: QMDWUIYZDQAEGA-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 426 Activities
Dual specificity mitogen-activated protein kinase kinase 5 650 Activities
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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: 266.22 | Molecular Weight (Monoisotopic): 266.0667 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.63 | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -1.53 |
References
| 1. Chakrabarty S, Monlish DA, Gupta M, Wright TD, Hoang VT, Fedak M, Chopra I, Flaherty PT, Madura J, Mannepelli S, Burow ME, Cavanaugh JE.. (2018) Structure activity relationships of anthranilic acid-based compounds on cellular and in vivo mitogen activated protein kinase-5 signaling pathways., 28 (13): [PMID:29803729] [10.1016/j.bmcl.2018.05.029] |
Source
Source(1):