| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4163044
Max Phase: Preclinical
Molecular Formula: C25H27NO10
Molecular Weight: 501.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2noc(CC(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)c2-c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C25H27NO10/c1-32-15-7-3-13(4-8-15)20-17(36-26-21(20)14-5-9-16(33-2)10-6-14)11-19(27)34-12-18-22(28)23(29)24(30)25(31)35-18/h3-10,18,22-25,28-31H,11-12H2,1-2H3/t18-,22+,23+,24-,25-/m1/s1
Standard InChI Key: PCXIUZJPYFRWHY-XUAKBXRPSA-N
Associated Targets(Human)
Glucose transporter 14755 Activities
Caco-2 12174 Activities
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Cyclooxygenase-1 9233 Activities
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Cyclooxygenase-2 13999 Activities
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Associated Targets(non-human)
Cyclooxygenase-1 661 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 501.49 | Molecular Weight (Monoisotopic): 501.1635 | AlogP: 0.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 160.94 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.30 | CX Basic pKa: | CX LogP: 0.99 | CX LogD: 0.99 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: 0.50 |
References
| 1. Perrone MG, Vitale P, Ferorelli S, Boccarelli A, Coluccia M, Pannunzio A, Campanella F, Di Mauro G, Bonaccorso C, Fortuna CG, Scilimati A.. (2017) Effect of mofezolac-galactose distance in conjugates targeting cyclooxygenase (COX)-1 and CNS GLUT-1 carrier., 141 [PMID:29032033] [10.1016/j.ejmech.2017.09.066] |
Source
Source(1):