| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878790
Max Phase: Preclinical
Molecular Formula: C18H11F4N3O2
Molecular Weight: 377.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cncnc1Oc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
Standard InChI: InChI=1S/C18H11F4N3O2/c19-13-6-4-11(5-7-13)16(26)25-15-9-23-10-24-17(15)27-14-3-1-2-12(8-14)18(20,21)22/h1-10H,(H,25,26)
Standard InChI Key: LZZNLUAFEBWFSS-UHFFFAOYSA-N
Associated Targets(Human)
Epidermal growth factor receptor erbB1 33727 Activities
Associated Targets(non-human)
Peritoneal macrophage 1554 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 377.30 | Molecular Weight (Monoisotopic): 377.0787 | AlogP: 4.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.59 | CX Basic pKa: 1.84 | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.83 |
References
| 1. Chen T, Wei Y, Zhu G, Zhao H, Zhang X.. (2021) Design, synthesis and structure-activity relationship studies of 4-indole-2-arylaminopyrimidine derivatives as anti-inflammatory agents for acute lung injury., 225 [PMID:34425313] [10.1016/j.ejmech.2021.113766] |
Source
Source(1):