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ID: ALA3884321
Max Phase: Preclinical
Molecular Formula: C20H28N2O5
Molecular Weight: 376.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)C(=O)CCCCc1ccccc1)C(=O)NCC(=O)O
Standard InChI: InChI=1S/C20H28N2O5/c1-2-3-12-16(19(26)21-14-18(24)25)22-20(27)17(23)13-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14H2,1H3,(H,21,26)(H,22,27)(H,24,25)/t16-/m0/s1
Standard InChI Key: CINWTCXATATLSN-INIZCTEOSA-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: 376.45 | Molecular Weight (Monoisotopic): 376.1998 | AlogP: 1.84 | #Rotatable Bonds: 13 |
| Polar Surface Area: 112.57 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: | CX LogP: 3.00 | CX LogD: -0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.36 | Np Likeness Score: 0.08 |
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):