| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA154268
Max Phase: Preclinical
Molecular Formula: C24H21N3O4
Molecular Weight: 415.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O)Oc1ccccc1
Standard InChI: InChI=1S/C24H21N3O4/c28-22-21(16-17-25-24(30)31-20-14-8-3-9-15-20)23(29)27(19-12-6-2-7-13-19)26(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2,(H,25,30)
Standard InChI Key: GWOIGHVRVVNHAK-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: 415.45 | Molecular Weight (Monoisotopic): 415.1532 | AlogP: 3.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.95 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.58 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 1.71 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -0.32 |
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):