| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4536314
Max Phase: Preclinical
Molecular Formula: C20H22N4O3S
Molecular Weight: 398.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)CCCc1ccc(Oc2ccnc3sc(C(N)=O)c(N)c23)cc1
Standard InChI: InChI=1S/C20H22N4O3S/c1-24(2)15(25)5-3-4-12-6-8-13(9-7-12)27-14-10-11-23-20-16(14)17(21)18(28-20)19(22)26/h6-11H,3-5,21H2,1-2H3,(H2,22,26)
Standard InChI Key: KWUVZRHCCMOOPK-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: 398.49 | Molecular Weight (Monoisotopic): 398.1413 | AlogP: 3.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.84 | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.21 |
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):