| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273998
Max Phase: Preclinical
Molecular Formula: C28H23ClN2O2
Molecular Weight: 454.96
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C/c1c(-c2ccc(Nc3ccc(Cl)cc3)cc2)c(-c2ccccc2)c2n1CCC2
Standard InChI: InChI=1S/C28H23ClN2O2/c29-21-10-14-23(15-11-21)30-22-12-8-20(9-13-22)28-25(16-17-26(32)33)31-18-4-7-24(31)27(28)19-5-2-1-3-6-19/h1-3,5-6,8-17,30H,4,7,18H2,(H,32,33)/b17-16+
Standard InChI Key: KGHISHQLXRFNMU-WUKNDPDISA-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: 454.96 | Molecular Weight (Monoisotopic): 454.1448 | AlogP: 7.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.26 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.51 | CX Basic pKa: 0.05 | CX LogP: 6.95 | CX LogD: 4.15 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: -0.59 |
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):