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ID: ALA4129545
Max Phase: Preclinical
Molecular Formula: C19H12F3N3O2S
Molecular Weight: 403.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1csc(Cn2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
Standard InChI: InChI=1S/C19H12F3N3O2S/c20-19(21,22)12-6-7-13-15(8-12)25(9-16-23-14(10-28-16)18(26)27)24-17(13)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,26,27)
Standard InChI Key: HKAVNJPOQSRMTB-UHFFFAOYSA-N
Associated Targets(Human)
Prostanoid EP1 receptor 1696 Activities
Homo sapiens 32628 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 403.39 | Molecular Weight (Monoisotopic): 403.0602 | AlogP: 4.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.18 | CX Basic pKa: 1.05 | CX LogP: 4.83 | CX LogD: 1.38 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.56 |
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):