| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3771075
Max Phase: Preclinical
Molecular Formula: C16H14O7
Molecular Weight: 318.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)ccc1C1Oc2cc(O)cc(O)c2C(=O)C1O
Standard InChI: InChI=1S/C16H14O7/c1-22-11-5-7(17)2-3-9(11)16-15(21)14(20)13-10(19)4-8(18)6-12(13)23-16/h2-6,15-19,21H,1H3
Standard InChI Key: MDNDRVOVCSEAMC-UHFFFAOYSA-N
Associated Targets(non-human)
Prostaglandin E synthase 86 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: 318.28 | Molecular Weight (Monoisotopic): 318.0740 | AlogP: 1.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 116.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.75 | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 1.80 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: 2.16 |
References
| 1. Chen Y, Liu H, Xu S, Wang T, Li W. (2015) Targeting microsomal prostaglandin E2synthase-1 (mPGES-1): the development of inhibitors as an alternative to non-steroidal anti-inflammatory drugs (NSAIDs), 6 (12): [10.1039/C5MD00278H] |
Source
Source(1):