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ID: ALA3885463
Max Phase: Preclinical
Molecular Formula: C28H39NO5
Molecular Weight: 469.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](COCC(=O)OC(C)(C)C)NC(=O)C(=O)CCCCc1ccc2ccccc2c1
Standard InChI: InChI=1S/C28H39NO5/c1-5-6-14-24(19-33-20-26(31)34-28(2,3)4)29-27(32)25(30)15-10-7-11-21-16-17-22-12-8-9-13-23(22)18-21/h8-9,12-13,16-18,24H,5-7,10-11,14-15,19-20H2,1-4H3,(H,29,32)/t24-/m0/s1
Standard InChI Key: YWCYBFKGBXQRLN-DEOSSOPVSA-N
Associated Targets(Human)
Phospholipase A2 group V 238 Activities
Cytosolic phospholipase A2 785 Activities
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Associated Targets(non-human)
Phospholipase A2 group 1B 51 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: 469.62 | Molecular Weight (Monoisotopic): 469.2828 | AlogP: 5.16 | #Rotatable Bonds: 14 |
| Polar Surface Area: 81.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.74 | CX Basic pKa: | CX LogP: 6.10 | CX LogD: 6.10 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -0.01 |
References
| 1. Smyrniotou A, Kokotou MG, Mouchlis VD, Barbayianni E, Kokotos G, Dennis EA, Constantinou-Kokotou V.. (2017) 2-Oxoamides based on dipeptides as selective calcium-independent phospholipase A2 inhibitors., 25 (3): [PMID:28034646] [10.1016/j.bmc.2016.12.007] |
Source
Source(1):