| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2401800
Max Phase: Preclinical
Molecular Formula: C25H22F3N3OS
Molecular Weight: 469.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccccc2)s1
Standard InChI: InChI=1S/C25H22F3N3OS/c1-24(2,3)17-12-7-8-14-19(17)32-22-18(13-9-15-29-22)30-23-31-21(25(26,27)28)20(33-23)16-10-5-4-6-11-16/h4-15H,1-3H3,(H,30,31)
Standard InChI Key: KNOIYFKBCGOCRX-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: 469.53 | Molecular Weight (Monoisotopic): 469.1436 | AlogP: 8.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.02 | CX Basic pKa: 2.22 | CX LogP: 8.09 | CX LogD: 8.08 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: -1.40 |
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):