| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4128163
Max Phase: Preclinical
Molecular Formula: C17H9F3N4O2S
Molecular Weight: 390.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1csc(-n2nc(-c3ccccc3)c3ncc(C(F)(F)F)cc32)n1
Standard InChI: InChI=1S/C17H9F3N4O2S/c18-17(19,20)10-6-12-14(21-7-10)13(9-4-2-1-3-5-9)23-24(12)16-22-11(8-27-16)15(25)26/h1-8H,(H,25,26)
Standard InChI Key: UPPDSPSCYQRYKM-UHFFFAOYSA-N
Associated Targets(Human)
Prostanoid EP1 receptor 1696 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: 390.35 | Molecular Weight (Monoisotopic): 390.0398 | AlogP: 4.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.90 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.16 | CX Basic pKa: 0.01 | CX LogP: 4.54 | CX LogD: 1.09 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -1.59 |
References
| 1. Atobe M, Naganuma K, Kawanishi M, Hayashi T, Suzuki H, Nishida M, Arai H.. (2018) Discovery of a novel 2-(1H-pyrazolo[3,4-b]pyridin-1-yl)thiazole derivative as an EP1 receptor antagonist and in vivo studies in a bone fracture model., 28 (14): [PMID:29934246] [10.1016/j.bmcl.2018.06.022] |
Source
Source(1):