| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4525612
Max Phase: Preclinical
Molecular Formula: C18H18N4O4S
Molecular Weight: 386.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)COc1ccc(Oc2ccnc3sc(C(N)=O)c(N)c23)cc1
Standard InChI: InChI=1S/C18H18N4O4S/c1-22(2)13(23)9-25-10-3-5-11(6-4-10)26-12-7-8-21-18-14(12)15(19)16(27-18)17(20)24/h3-8H,9,19H2,1-2H3,(H2,20,24)
Standard InChI Key: CYMPFVDCUUAXLE-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: 386.43 | Molecular Weight (Monoisotopic): 386.1049 | AlogP: 2.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 120.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.84 | CX LogP: 1.26 | CX LogD: 1.26 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.50 |
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):