| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA347168
Max Phase: Preclinical
Molecular Formula: C19H15ClN2O2
Molecular Weight: 338.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(CC#CCCl)C(=O)N(c2ccccc2)N1c1ccccc1
Standard InChI: InChI=1S/C19H15ClN2O2/c20-14-8-7-13-17-18(23)21(15-9-3-1-4-10-15)22(19(17)24)16-11-5-2-6-12-16/h1-6,9-12,17H,13-14H2
Standard InChI Key: SQJBAWAXXGEMPL-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase 1258 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: 338.79 | Molecular Weight (Monoisotopic): 338.0822 | AlogP: 3.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.62 | Molecular Species: ACID | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.32 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: 0.13 |
References
| 1. Vennerstrom JL, Holmes TJ.. (1987) Preparation and evaluation of electrophilic derivatives of phenylbutazone as inhibitors of prostaglandin-H synthase., 30 (3): [PMID:3102742] [10.1021/jm00386a020] |
Source
Source(1):