| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4446299
Max Phase: Preclinical
Molecular Formula: C14H9Cl2N3O2S
Molecular Weight: 354.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1sc2nccc(Oc3ccc(Cl)cc3Cl)c2c1N
Standard InChI: InChI=1S/C14H9Cl2N3O2S/c15-6-1-2-8(7(16)5-6)21-9-3-4-19-14-10(9)11(17)12(22-14)13(18)20/h1-5H,17H2,(H2,18,20)
Standard InChI Key: KXLIACGGFRZPKN-UHFFFAOYSA-N
Associated Targets(non-human)
Alkaline phosphatase tissue-nonspecific 94 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 354.22 | Molecular Weight (Monoisotopic): 352.9793 | AlogP: 4.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.80 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -1.53 |
References
| 1. Saito K, Shinozuka T, Nakao A, Kiho T, Kunikata T, Shiiki T, Nagai Y, Naito S.. (2019) Synthesis and structure-activity relationship of 4-alkoxy-thieno[2,3-b]pyridine derivatives as potent alkaline phosphatase enhancers for osteoporosis treatment., 29 (14): [PMID:31101474] [10.1016/j.bmcl.2019.05.014] |
Source
Source(1):