| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267425
Max Phase: Preclinical
Molecular Formula: C28H23NO3S
Molecular Weight: 453.56
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C/c1c(-c2ccc([S+]([O-])c3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
Standard InChI: InChI=1S/C28H23NO3S/c30-26(31)18-17-25-28(27(20-8-3-1-4-9-20)24-12-7-19-29(24)25)21-13-15-23(16-14-21)33(32)22-10-5-2-6-11-22/h1-6,8-11,13-18H,7,12,19H2,(H,30,31)/b18-17+
Standard InChI Key: VICLZRJREKDGNQ-ISLYRVAYSA-N
Associated Targets(Human)
Arachidonate 5-lipoxygenase 6568 Activities
Associated Targets(non-human)
Cyclooxygenase-1 5266 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 453.56 | Molecular Weight (Monoisotopic): 453.1399 | AlogP: 6.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.29 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.18 | CX Basic pKa: | CX LogP: 5.72 | CX LogD: 2.67 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.29 | Np Likeness Score: -0.14 |
References
| 1. Gouda AM, Abdelazeem AH.. (2016) An integrated overview on pyrrolizines as potential anti-inflammatory, analgesic and antipyretic agents., 114 [PMID:26994693] [10.1016/j.ejmech.2016.01.055] |
Source
Source(1):