| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2401802
Max Phase: Preclinical
Molecular Formula: C27H28N4O2S
Molecular Weight: 472.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1-c1ccccc1
Standard InChI: InChI=1S/C27H28N4O2S/c1-27(2,3)19-14-9-10-16-21(19)33-24-20(15-11-17-28-24)29-26-30-22(25(32)31(4)5)23(34-26)18-12-7-6-8-13-18/h6-17H,1-5H3,(H,29,30)
Standard InChI Key: ANYGTWZUDLCXOU-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: 472.61 | Molecular Weight (Monoisotopic): 472.1933 | AlogP: 6.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.99 | CX Basic pKa: 2.21 | CX LogP: 6.51 | CX LogD: 6.51 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -1.46 |
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):