| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4574711
Max Phase: Preclinical
Molecular Formula: C30H38N2O5
Molecular Weight: 506.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC[C@@H](O)c1nc(-c2ccccc2)n(-c2ccccc2)c1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC
Standard InChI: InChI=1S/C30H38N2O5/c1-3-4-7-17-27(35)29-24(20-21-26(34)25(33)18-12-19-28(36)37-2)32(23-15-10-6-11-16-23)30(31-29)22-13-8-5-9-14-22/h5-6,8-11,13-16,20-21,25-27,33-35H,3-4,7,12,17-19H2,1-2H3/b21-20+/t25-,26+,27+/m0/s1
Standard InChI Key: VGXMROVCMLMHKD-WWGRTLCBSA-N
Associated Targets(Human)
Lipoxin A4 receptor 3472 Activities
THP-1 11052 Activities
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Associated Targets(non-human)
J774.1 238 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
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: 506.64 | Molecular Weight (Monoisotopic): 506.2781 | AlogP: 5.23 | #Rotatable Bonds: 14 |
| Polar Surface Area: 104.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.37 | CX Basic pKa: 4.35 | CX LogP: 5.29 | CX LogD: 5.29 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.20 | Np Likeness Score: 0.38 |
References
| 1. de Gaetano M, Butler E, Gahan K, Zanetti A, Marai M, Chen J, Cacace A, Hams E, Maingot C, McLoughlin A, Brennan E, Leroy X, Loscher CE, Fallon P, Perretti M, Godson C, Guiry PJ.. (2019) Asymmetric synthesis and biological evaluation of imidazole- and oxazole-containing synthetic lipoxin A4 mimetics (sLXms)., 162 [PMID:30419493] [10.1016/j.ejmech.2018.10.049] |
Source
Source(1):