| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3884299
Max Phase: Preclinical
Molecular Formula: C24H37NO5
Molecular Weight: 419.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](COCC(=O)OC(C)(C)C)NC(=O)C(=O)CCCCc1ccccc1
Standard InChI: InChI=1S/C24H37NO5/c1-5-6-15-20(17-29-18-22(27)30-24(2,3)4)25-23(28)21(26)16-11-10-14-19-12-8-7-9-13-19/h7-9,12-13,20H,5-6,10-11,14-18H2,1-4H3,(H,25,28)/t20-/m0/s1
Standard InChI Key: LCHHAKGVPYSZMI-FQEVSTJZSA-N
Associated Targets(Human)
Phospholipase A2 group V 238 Activities
Cytosolic phospholipase A2 785 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 419.56 | Molecular Weight (Monoisotopic): 419.2672 | AlogP: 4.00 | #Rotatable Bonds: 14 |
| 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: 12.71 | CX Basic pKa: | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.28 | 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):