| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4548826
Max Phase: Preclinical
Molecular Formula: C14H17N3O3S
Molecular Weight: 307.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1COCC[C@@H]1Oc1ccnc2sc(C(N)=O)c(N)c12
Standard InChI: InChI=1S/C14H17N3O3S/c1-7-6-19-5-3-8(7)20-9-2-4-17-14-10(9)11(15)12(21-14)13(16)18/h2,4,7-8H,3,5-6,15H2,1H3,(H2,16,18)/t7-,8-/m0/s1
Standard InChI Key: NNJLJZUAWYWYEP-YUMQZZPRSA-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: 307.38 | Molecular Weight (Monoisotopic): 307.0991 | AlogP: 1.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.35 | CX LogP: 1.09 | CX LogD: 1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -0.42 |
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):