| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA208884
Max Phase: Preclinical
Molecular Formula: C18H17IN4O2
Molecular Weight: 448.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(NC(=O)Nc2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C
Standard InChI: InChI=1S/C18H17IN4O2/c1-12-16(21-18(25)20-14-10-8-13(19)9-11-14)17(24)23(22(12)2)15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,20,21,25)
Standard InChI Key: CTRDJXJTKDEONB-UHFFFAOYSA-N
Associated Targets(Human)
Lipoxin A4 receptor 3472 Activities
Associated Targets(non-human)
Mus musculus 284745 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 |
|---|
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: 448.26 | Molecular Weight (Monoisotopic): 448.0396 | AlogP: 3.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.82 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -2.03 |
References
| 1. Bürli RW, Xu H, Zou X, Muller K, Golden J, Frohn M, Adlam M, Plant MH, Wong M, McElvain M, Regal K, Viswanadhan VN, Tagari P, Hungate R.. (2006) Potent hFPRL1 (ALXR) agonists as potential anti-inflammatory agents., 16 (14): [PMID:16697190] [10.1016/j.bmcl.2006.04.068] |
Source
Source(1):