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ID: ALA3883811
Max Phase: Preclinical
Molecular Formula: C26H34N2O5
Molecular Weight: 454.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)C(=O)CCCCc1ccc2ccccc2c1)C(=O)NCC(=O)OCC
Standard InChI: InChI=1S/C26H34N2O5/c1-3-5-13-22(25(31)27-18-24(30)33-4-2)28-26(32)23(29)14-9-6-10-19-15-16-20-11-7-8-12-21(20)17-19/h7-8,11-12,15-17,22H,3-6,9-10,13-14,18H2,1-2H3,(H,27,31)(H,28,32)/t22-/m0/s1
Standard InChI Key: MTDSEYQDTLDWGW-QFIPXVFZSA-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: 454.57 | Molecular Weight (Monoisotopic): 454.2468 | AlogP: 3.48 | #Rotatable Bonds: 14 |
| 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: 11.93 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.26 | 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):