| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2401801
Max Phase: Preclinical
Molecular Formula: C29H31N3O3S
Molecular Weight: 501.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)CC(=O)O)c(-c2ccccc2)s1
Standard InChI: InChI=1S/C29H31N3O3S/c1-28(2,3)20-14-9-10-16-22(20)35-26-21(15-11-17-30-26)31-27-32-25(29(4,5)18-23(33)34)24(36-27)19-12-7-6-8-13-19/h6-17H,18H2,1-5H3,(H,31,32)(H,33,34)
Standard InChI Key: LGUMZZDDXJXMMC-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: 501.65 | Molecular Weight (Monoisotopic): 501.2086 | AlogP: 7.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.34 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.41 | CX Basic pKa: 2.31 | CX LogP: 7.88 | CX LogD: 4.99 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -1.03 |
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):