| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267581
Max Phase: Preclinical
Molecular Formula: C28H23NO2S
Molecular Weight: 437.56
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C/c1c(-c2ccc(Sc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
Standard InChI: InChI=1S/C28H23NO2S/c30-26(31)18-17-25-28(21-13-15-23(16-14-21)32-22-10-5-2-6-11-22)27(20-8-3-1-4-9-20)24-12-7-19-29(24)25/h1-6,8-11,13-18H,7,12,19H2,(H,30,31)/b18-17+
Standard InChI Key: ZJDCWFWIPZBPAP-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 |
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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: 437.56 | Molecular Weight (Monoisotopic): 437.1449 | AlogP: 7.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.23 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.38 | CX Basic pKa: | CX LogP: 7.09 | CX LogD: 4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -0.48 |
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):