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ID: ALA3884751
Max Phase: Preclinical
Molecular Formula: C25H38N2O6
Molecular Weight: 462.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)NCC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C25H38N2O6/c1-7-17(2)22(24(31)26-16-21(29)33-25(3,4)5)27-23(30)20(28)11-9-8-10-18-12-14-19(32-6)15-13-18/h12-15,17,22H,7-11,16H2,1-6H3,(H,26,31)(H,27,30)/t17-,22-/m0/s1
Standard InChI Key: YSZPVKQXUGJTRC-JTSKRJEESA-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: 462.59 | Molecular Weight (Monoisotopic): 462.2730 | AlogP: 2.97 | #Rotatable Bonds: 13 |
| 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: 11.88 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: -0.25 |
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):