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ID: ALA3977578
Max Phase: Preclinical
Molecular Formula: C15H10O4
Molecular Weight: 254.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc(-c2ccc(O)c(O)c2)cc2ccccc12
Standard InChI: InChI=1S/C15H10O4/c16-12-6-5-10(7-13(12)17)14-8-9-3-1-2-4-11(9)15(18)19-14/h1-8,16-17H
Standard InChI Key: DOBMISAWHXHPKE-UHFFFAOYSA-N
Associated Targets(Human)
Arachidonate 5-lipoxygenase 6568 Activities
Prostaglandin E synthase 3082 Activities
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Prostaglandin E synthase/G/H synthase 2 7 Activities
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HeLa 62764 Activities
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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: 254.24 | Molecular Weight (Monoisotopic): 254.0579 | AlogP: 2.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.45 | CX Basic pKa: | CX LogP: 2.74 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: 0.76 |
References
| 1. Ramanan M, Sinha S, Sudarshan K, Aidhen IS, Doble M.. (2016) Inhibition of the enzymes in the leukotriene and prostaglandin pathways in inflammation by 3-aryl isocoumarins., 124 [PMID:27597418] [10.1016/j.ejmech.2016.08.066] |
Source
Source(1):