| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5273441
Max Phase: Preclinical
Molecular Formula: C17H12FN5O2S
Molecular Weight: 369.38
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CSc2nc3cc(F)c(-c4ncn[nH]4)cc3[nH]2)cc1
Standard InChI: InChI=1S/C17H12FN5O2S/c18-12-6-14-13(5-11(12)15-19-8-20-23-15)21-17(22-14)26-7-9-1-3-10(4-2-9)16(24)25/h1-6,8H,7H2,(H,21,22)(H,24,25)(H,19,20,23)
Standard InChI Key: YNHFPMYIGMUHGL-UHFFFAOYSA-N
Associated Targets(Human)
Epoxide hydratase 3844 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: 369.38 | Molecular Weight (Monoisotopic): 369.0696 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.55 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.80 | CX Basic pKa: 4.40 | CX LogP: 3.02 | CX LogD: 0.51 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: -1.86 |
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):