| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA345948
Max Phase: Preclinical
Molecular Formula: C19H17N3O2
Molecular Weight: 319.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C#N)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
Standard InChI: InChI=1S/C19H17N3O2/c1-19(2,13-20)16-17(23)21(14-9-5-3-6-10-14)22(18(16)24)15-11-7-4-8-12-15/h3-12,16H,1-2H3
Standard InChI Key: UOPKWIDJRAHXST-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: 319.36 | Molecular Weight (Monoisotopic): 319.1321 | AlogP: 3.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.41 | Molecular Species: ACID | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.19 | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -0.30 |
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):