| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3885029
Max Phase: Preclinical
Molecular Formula: C21H31NO6
Molecular Weight: 393.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](COCC(=O)O)NC(=O)C(=O)CCCCc1ccc(OC)cc1
Standard InChI: InChI=1S/C21H31NO6/c1-3-4-8-17(14-28-15-20(24)25)22-21(26)19(23)9-6-5-7-16-10-12-18(27-2)13-11-16/h10-13,17H,3-9,14-15H2,1-2H3,(H,22,26)(H,24,25)/t17-/m0/s1
Standard InChI Key: SQMBLCLCAUKWIQ-KRWDZBQOSA-N
Associated Targets(non-human)
Phospholipase A2 group 1B 51 Activities
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: 393.48 | Molecular Weight (Monoisotopic): 393.2151 | AlogP: 2.75 | #Rotatable Bonds: 15 |
| Polar Surface Area: 101.93 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.86 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 0.52 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: 0.18 |
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):