| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA316184
Max Phase: Preclinical
Molecular Formula: C28H23ClN2O3
Molecular Weight: 470.96
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): WAY-121520
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1c(CC(=O)O)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C28H23ClN2O3/c1-18-24(15-28(32)33)25-14-23(34-17-22-11-8-20-4-2-3-5-26(20)30-22)12-13-27(25)31(18)16-19-6-9-21(29)10-7-19/h2-14H,15-17H2,1H3,(H,32,33)
Standard InChI Key: UVEUKSMEMNIKBS-UHFFFAOYSA-N
Associated Targets(non-human)
Prostaglandin G/H synthase (cyclooxygenase) 169 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 470.96 | Molecular Weight (Monoisotopic): 470.1397 | AlogP: 6.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.11 | CX Basic pKa: 3.09 | CX LogP: 5.91 | CX LogD: 3.12 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -1.02 |
References
| 1. Musser JH, Kreft AF.. (1992) 5-lipoxygenase: properties, pharmacology, and the quinolinyl(bridged)aryl class of inhibitors., 35 (14): [PMID:1635053] [10.1021/jm00092a001] |
Source
Source(1):