| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270009
Max Phase: Preclinical
Molecular Formula: C21H14F2N2O3S
Molecular Weight: 412.42
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CSc2nc3cc(F)c(Oc4ccc(F)cc4)cc3[nH]2)cc1
Standard InChI: InChI=1S/C21H14F2N2O3S/c22-14-5-7-15(8-6-14)28-19-10-18-17(9-16(19)23)24-21(25-18)29-11-12-1-3-13(4-2-12)20(26)27/h1-10H,11H2,(H,24,25)(H,26,27)
Standard InChI Key: BBASZYFNPJOYPZ-UHFFFAOYSA-N
Associated Targets(Human)
Arachidonate 5-lipoxygenase 6568 Activities
Associated Targets(non-human)
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: | 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: 412.42 | Molecular Weight (Monoisotopic): 412.0693 | AlogP: 5.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.21 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 4.65 | CX LogP: 4.81 | CX LogD: 2.53 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -1.53 |
References
| 1. Sharma S, Kumar D, Singh G, Monga V, Kumar B.. (2020) Recent advancements in the development of heterocyclic anti-inflammatory agents., 200 [PMID:32485533] [10.1016/j.ejmech.2020.112438] |
Source
Source(1):