| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4581644
Max Phase: Preclinical
Molecular Formula: C25H28BrN3O3
Molecular Weight: 498.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC(C(=O)Nc1ccc(Br)cc1)n1nc(C)cc(Cc2ccccc2OC)c1=O
Standard InChI: InChI=1S/C25H28BrN3O3/c1-4-5-9-22(24(30)27-21-13-11-20(26)12-14-21)29-25(31)19(15-17(2)28-29)16-18-8-6-7-10-23(18)32-3/h6-8,10-15,22H,4-5,9,16H2,1-3H3,(H,27,30)
Standard InChI Key: ZOOAHNPDMLZNMO-UHFFFAOYSA-N
Associated Targets(Human)
Formyl peptide receptor 1 1372 Activities
Lipoxin A4 receptor 3472 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: 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: 498.42 | Molecular Weight (Monoisotopic): 497.1314 | AlogP: 5.28 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.11 | CX Basic pKa: | CX LogP: 5.40 | CX LogD: 5.40 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.06 |
References
| 1. Deora GS, Qin CX, Vecchio EA, Debono AJ, Priebbenow DL, Brady RM, Beveridge J, Teguh SC, Deo M, May LT, Krippner G, Ritchie RH, Baell JB.. (2019) Substituted Pyridazin-3(2 H)-ones as Highly Potent and Biased Formyl Peptide Receptor Agonists., 62 (10): [PMID:31038950] [10.1021/acs.jmedchem.8b01912] |
Source
Source(1):