| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2401804
Max Phase: Preclinical
Molecular Formula: C22H22F3N3O3S
Molecular Weight: 465.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
Standard InChI: InChI=1S/C22H22F3N3O3S/c1-5-30-19(29)16-17(22(23,24)25)28-20(32-16)27-14-10-8-12-26-18(14)31-15-11-7-6-9-13(15)21(2,3)4/h6-12H,5H2,1-4H3,(H,27,28)
Standard InChI Key: YZTFZFZGNMASQK-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: 465.50 | Molecular Weight (Monoisotopic): 465.1334 | AlogP: 6.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.49 | CX Basic pKa: 2.21 | CX LogP: 6.93 | CX LogD: 6.90 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.56 |
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):