| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3092148
Max Phase: Preclinical
Molecular Formula: C22H17N3O2S
Molecular Weight: 387.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(-c2ccccc2)nn(-c2nc(/C=C/C(=O)O)cs2)c1-c1ccccc1
Standard InChI: InChI=1S/C22H17N3O2S/c1-15-20(16-8-4-2-5-9-16)24-25(21(15)17-10-6-3-7-11-17)22-23-18(14-28-22)12-13-19(26)27/h2-14H,1H3,(H,26,27)/b13-12+
Standard InChI Key: AADUQEJYBCZCAP-OUKQBFOZSA-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: 387.46 | Molecular Weight (Monoisotopic): 387.1041 | AlogP: 5.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 1.20 | CX LogP: 5.91 | CX LogD: 2.59 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.89 |
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):