| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3092153
Max Phase: Preclinical
Molecular Formula: C19H12BrN3O2S
Molecular Weight: 426.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1csc(-n2nc(-c3ccccc3)c(Br)c2-c2ccccc2)n1
Standard InChI: InChI=1S/C19H12BrN3O2S/c20-15-16(12-7-3-1-4-8-12)22-23(17(15)13-9-5-2-6-10-13)19-21-14(11-26-19)18(24)25/h1-11H,(H,24,25)
Standard InChI Key: FVFTZHBEOKHLHA-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: 426.30 | Molecular Weight (Monoisotopic): 424.9834 | AlogP: 5.12 | #Rotatable Bonds: 4 |
| 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: 3.17 | CX Basic pKa: 0.59 | CX LogP: 5.81 | CX LogD: 2.36 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.15 |
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):