| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4125953
Max Phase: Preclinical
Molecular Formula: C20H17N5O2S
Molecular Weight: 391.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(N4CCCC4)nc32)n1
Standard InChI: InChI=1S/C20H17N5O2S/c26-19(27)15-12-28-20(21-15)25-18-14(17(23-25)13-6-2-1-3-7-13)8-9-16(22-18)24-10-4-5-11-24/h1-3,6-9,12H,4-5,10-11H2,(H,26,27)
Standard InChI Key: RONGSMANPJPFKO-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: 391.46 | Molecular Weight (Monoisotopic): 391.1103 | AlogP: 3.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.14 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.16 | CX Basic pKa: 0.44 | CX LogP: 4.76 | CX LogD: 1.30 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.69 |
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):