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ID: ALA3883421
Max Phase: Preclinical
Molecular Formula: C23H35NO5
Molecular Weight: 405.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)OC(C)(C)C
Standard InChI: InChI=1S/C23H35NO5/c1-6-7-11-19(22(27)29-23(2,3)4)24-21(26)20(25)12-9-8-10-17-13-15-18(28-5)16-14-17/h13-16,19H,6-12H2,1-5H3,(H,24,26)/t19-/m0/s1
Standard InChI Key: JJLFZUDJEHUWNU-IBGZPJMESA-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: 405.54 | Molecular Weight (Monoisotopic): 405.2515 | AlogP: 3.99 | #Rotatable Bonds: 12 |
| Polar Surface Area: 81.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.99 | CX Basic pKa: | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.32 | 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):