| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4549300
Max Phase: Preclinical
Molecular Formula: C15H19N3O2S
Molecular Weight: 305.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCC[C@H](Oc2ccnc3sc(C(N)=O)c(N)c23)C1
Standard InChI: InChI=1S/C15H19N3O2S/c1-8-3-2-4-9(7-8)20-10-5-6-18-15-11(10)12(16)13(21-15)14(17)19/h5-6,8-9H,2-4,7,16H2,1H3,(H2,17,19)/t8-,9+/m1/s1
Standard InChI Key: WTWYTMODXKPHMX-BDAKNGLRSA-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: 305.40 | Molecular Weight (Monoisotopic): 305.1198 | AlogP: 2.93 | #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: 1.35 | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -0.57 |
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):