| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4461590
Max Phase: Preclinical
Molecular Formula: C16H13N3O4S
Molecular Weight: 343.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(Oc2ccnc3sc(C(N)=O)c(N)c23)cc1
Standard InChI: InChI=1S/C16H13N3O4S/c1-22-16(21)8-2-4-9(5-3-8)23-10-6-7-19-15-11(10)12(17)13(24-15)14(18)20/h2-7H,17H2,1H3,(H2,18,20)
Standard InChI Key: XCHOABOLVNNQRU-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: 343.36 | Molecular Weight (Monoisotopic): 343.0627 | AlogP: 2.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.53 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.83 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.06 |
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):