| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4571633
Max Phase: Preclinical
Molecular Formula: C21H18ClF2N3O3
Molecular Weight: 433.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2c(F)cc(Cl)cc2F)c1=O
Standard InChI: InChI=1S/C21H18ClF2N3O3/c1-12-7-14(8-13-5-3-4-6-18(13)30-2)21(29)27(26-12)11-19(28)25-20-16(23)9-15(22)10-17(20)24/h3-7,9-10H,8,11H2,1-2H3,(H,25,28)
Standard InChI Key: BEEJCABMLRUKCE-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 |
|---|
Properties
| Molecular Weight: 433.84 | Molecular Weight (Monoisotopic): 433.1005 | AlogP: 3.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.32 | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.72 |
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):