| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3264524
Max Phase: Preclinical
Molecular Formula: C22H18O4
Molecular Weight: 346.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(C)oc2ccc(Oc3ccc4ccccc4c3)cc12
Standard InChI: InChI=1S/C22H18O4/c1-3-24-22(23)21-14(2)25-20-11-10-18(13-19(20)21)26-17-9-8-15-6-4-5-7-16(15)12-17/h4-13H,3H2,1-2H3
Standard InChI Key: QMEJEAZXPIDPQK-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Associated Targets(non-human)
Cyclooxygenase-1 1373 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: 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: 346.38 | Molecular Weight (Monoisotopic): 346.1205 | AlogP: 5.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -0.56 |
References
| 1. Yadav P, Singh P, Tewari AK.. (2014) Design, synthesis, docking and anti-inflammatory evaluation of novel series of benzofuran based prodrugs., 24 (10): [PMID:24745964] [10.1016/j.bmcl.2014.03.087] |
Source
Source(1):