| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4454521
Max Phase: Preclinical
Molecular Formula: C21H28F3N3O
Molecular Weight: 395.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCNc1nc(=O)n(Cc2ccc(C(F)(F)F)cc2)cc1C
Standard InChI: InChI=1S/C21H28F3N3O/c1-3-4-5-6-7-8-13-25-19-16(2)14-27(20(28)26-19)15-17-9-11-18(12-10-17)21(22,23)24/h9-12,14H,3-8,13,15H2,1-2H3,(H,25,26,28)
Standard InChI Key: DBOXZEFXEKIZKL-UHFFFAOYSA-N
Associated Targets(non-human)
Toll-like receptor 4 76 Activities
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: 395.47 | Molecular Weight (Monoisotopic): 395.2184 | AlogP: 5.39 | #Rotatable Bonds: 10 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -0.96 |
References
| 1. Trifonov L, Nudelman V, Zhenin M, Matsree E, Afri M, Schmerling B, Cohen G, Jozwiak K, Weitman M, Korshin E, Senderowitz H, Shainberg A, Hochhauser E, Gruzman A.. (2018) Structurally Simple, Readily Available Peptidomimetic 1-Benzyl-5-methyl-4-( n-octylamino)pyrimidin-2(1 H)-one Exhibited Efficient Cardioprotection in a Myocardial Ischemia (MI) Mouse Model., 61 (24): [PMID:30507195] [10.1021/acs.jmedchem.8b01471] |
Source
Source(1):