| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800478
Max Phase: Preclinical
Molecular Formula: C18H18F2N6O3
Molecular Weight: 404.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O[C@@H]1[C@H](O)[C@@H](O)C[C@H]1n1nnc2c(N[C@@H]3C[C@H]3c3ccc(F)c(F)c3)ncnc21
Standard InChI: InChI=1S/C18H18F2N6O3/c19-9-2-1-7(3-10(9)20)8-4-11(8)23-17-14-18(22-6-21-17)26(25-24-14)12-5-13(27)16(29)15(12)28/h1-3,6,8,11-13,15-16,27-29H,4-5H2,(H,21,22,23)/t8-,11+,12+,13-,15-,16+/m0/s1
Standard InChI Key: MAPKBGVZYKTCHW-MVWPTHGSSA-N
Associated Targets(Human)
Plasma 7708 Activities
Associated Targets(non-human)
Staphylococcus aureus 210822 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: 404.38 | Molecular Weight (Monoisotopic): 404.1408 | AlogP: 0.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 129.21 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 0.88 | CX LogP: 0.24 | CX LogD: 0.24 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -0.84 |
References
| 1. Goffin E,Jacques N,Musumeci L,Nchimi A,Oury C,Lancellotti P,Pirotte B. (2020) Synthesis of ticagrelor analogues belonging to 1,2,3-triazolo[4,5-d]pyrimidines and study of their antiplatelet and antibacterial activity., 208 [PMID:32916314] [10.1016/j.ejmech.2020.112767] |
Source
Source(1):