| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4475386
Max Phase: Preclinical
Molecular Formula: C14H14I2N2O6S
Molecular Weight: 592.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)NC(Cc1cc(I)c(OCc2ccon2)c(I)c1)C(=O)O
Standard InChI: InChI=1S/C14H14I2N2O6S/c1-25(21,22)18-12(14(19)20)6-8-4-10(15)13(11(16)5-8)23-7-9-2-3-24-17-9/h2-5,12,18H,6-7H2,1H3,(H,19,20)
Standard InChI Key: JSGJOFJIMNWFAB-UHFFFAOYSA-N
Associated Targets(Human)
Prostaglandin E synthase/G/H synthase 2 7 Activities
Arachidonate 5-lipoxygenase 6568 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: Unknown | 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: 592.15 | Molecular Weight (Monoisotopic): 591.8662 | AlogP: 2.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 118.73 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.08 | CX Basic pKa: | CX LogP: 2.26 | CX LogD: -1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -0.85 |
References
| 1. Sinha S, Doble M, Manju SL.. (2019) 5-Lipoxygenase as a drug target: A review on trends in inhibitors structural design, SAR and mechanism based approach., 27 (17): [PMID:31331653] [10.1016/j.bmc.2019.06.040] |
Source
Source(1):