| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3092156
Max Phase: Preclinical
Molecular Formula: C20H15N3O3S
Molecular Weight: 377.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
Standard InChI: InChI=1S/C20H15N3O3S/c1-26-18-16(13-8-4-2-5-9-13)22-23(17(18)14-10-6-3-7-11-14)20-21-15(12-27-20)19(24)25/h2-12H,1H3,(H,24,25)
Standard InChI Key: UGWRGIQZGCREDV-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: 377.43 | Molecular Weight (Monoisotopic): 377.0834 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.24 | 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: 0.27 | CX LogP: 4.89 | CX LogD: 1.44 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -0.99 |
References
| 1. Atobe M, Naganuma K, Kawanishi M, Morimoto A, Kasahara K, Ohashi S, Suzuki H, Hayashi T, Miyoshi S.. (2013) SAR-based optimization of 2-(1H-pyrazol-1-yl)-thiazole derivatives as highly potent EP1 receptor antagonists., 23 (24): [PMID:24252546] [10.1016/j.bmcl.2013.10.065] |
Source
Source(1):