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ID: ALA3884235
Max Phase: Preclinical
Molecular Formula: C24H36N2O6
Molecular Weight: 448.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCCCC(=O)C(=O)N[C@H](C(=O)NCC(=O)OC(C)(C)C)C(C)C)cc1
Standard InChI: InChI=1S/C24H36N2O6/c1-16(2)21(23(30)25-15-20(28)32-24(3,4)5)26-22(29)19(27)10-8-7-9-17-11-13-18(31-6)14-12-17/h11-14,16,21H,7-10,15H2,1-6H3,(H,25,30)(H,26,29)/t21-/m0/s1
Standard InChI Key: QSSOAPVYSXQGOR-NRFANRHFSA-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: 448.56 | Molecular Weight (Monoisotopic): 448.2573 | AlogP: 2.58 | #Rotatable Bonds: 12 |
| Polar Surface Area: 110.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.84 | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -0.31 |
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):