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ID: ALA4540186
Max Phase: Preclinical
Molecular Formula: C23H36N2O6S
Molecular Weight: 468.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)NCCCCCCCCCCC(=O)C(=O)NCCCC(=O)O)cc1
Standard InChI: InChI=1S/C23H36N2O6S/c1-19-13-15-20(16-14-19)32(30,31)25-18-9-7-5-3-2-4-6-8-11-21(26)23(29)24-17-10-12-22(27)28/h13-16,25H,2-12,17-18H2,1H3,(H,24,29)(H,27,28)
Standard InChI Key: HNXMVEIQLQIPDF-UHFFFAOYSA-N
Associated Targets(Human)
Cytosolic phospholipase A2 785 Activities
Calcium-independent phospholipase A2 359 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 |
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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: 468.62 | Molecular Weight (Monoisotopic): 468.2294 | AlogP: 3.33 | #Rotatable Bonds: 18 |
| Polar Surface Area: 129.64 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 1.07 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.22 | Np Likeness Score: -0.65 |
References
| 1. Antonopoulou G, Magrioti V, Kokotou MG, Nikolaou A, Barbayianni E, Mouchlis VD, Dennis EA, Kokotos G.. (2016) 2-Oxoamide inhibitors of cytosolic group IVA phospholipase A2 with reduced lipophilicity., 24 (19): [PMID:27522578] [10.1016/j.bmc.2016.07.057] |
Source
Source(1):