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ID: ALA3884194
Max Phase: Preclinical
Molecular Formula: C19H28N2O4
Molecular Weight: 348.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(N)=O
Standard InChI: InChI=1S/C19H28N2O4/c1-3-4-8-16(18(20)23)21-19(24)17(22)9-6-5-7-14-10-12-15(25-2)13-11-14/h10-13,16H,3-9H2,1-2H3,(H2,20,23)(H,21,24)/t16-/m0/s1
Standard InChI Key: GMHHKLKBOXEOHM-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
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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: 348.44 | Molecular Weight (Monoisotopic): 348.2049 | AlogP: 2.14 | #Rotatable Bonds: 12 |
| Polar Surface Area: 98.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.01 | CX Basic pKa: | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: 0.00 |
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):