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ID: ALA3883438
Max Phase: Preclinical
Molecular Formula: C24H36N2O5
Molecular Weight: 432.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)C(=O)CCCCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C24H36N2O5/c1-5-6-15-19(22(29)25-17-21(28)31-24(2,3)4)26-23(30)20(27)16-11-10-14-18-12-8-7-9-13-18/h7-9,12-13,19H,5-6,10-11,14-17H2,1-4H3,(H,25,29)(H,26,30)/t19-/m0/s1
Standard InChI Key: BVTSAEBTMZEGOX-IBGZPJMESA-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: 432.56 | Molecular Weight (Monoisotopic): 432.2624 | AlogP: 3.10 | #Rotatable Bonds: 13 |
| Polar Surface Area: 101.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.97 | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: -0.14 |
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):