| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2401854
Max Phase: Preclinical
Molecular Formula: C20H19F3N4O2S
Molecular Weight: 436.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(C(N)=O)s1
Standard InChI: InChI=1S/C20H19F3N4O2S/c1-19(2,3)11-7-4-5-9-13(11)29-17-12(8-6-10-25-17)26-18-27-15(20(21,22)23)14(30-18)16(24)28/h4-10H,1-3H3,(H2,24,28)(H,26,27)
Standard InChI Key: XYOPVMQQIVZUFF-UHFFFAOYSA-N
Associated Targets(Human)
Purinergic receptor P2Y1 1327 Activities
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 |
|---|
Properties
| Molecular Weight: 436.46 | Molecular Weight (Monoisotopic): 436.1181 | AlogP: 5.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.00 | CX Basic pKa: 2.21 | CX LogP: 5.43 | CX LogD: 5.41 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.63 |
References
| 1. Pi Z, Sutton J, Lloyd J, Hua J, Price L, Wu Q, Chang M, Zheng J, Rehfuss R, Huang CS, Wexler RR, Lam PY.. (2013) 2-Aminothiazole based P2Y(1) antagonists as novel antiplatelet agents., 23 (14): [PMID:23743287] [10.1016/j.bmcl.2013.05.025] |
| 2. Hossain N, Ivanova S, Timén ÅS, Bergare J, Mussie T, Bergström L.. (2013) Design, synthesis and structure-activity relationships of zwitterionic spirocyclic compounds as potent CCR1 antagonists., 23 (14): [PMID:23769642] [10.1016/j.bmcl.2013.05.087] |
Source
Source(1):