| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4459059
Max Phase: Preclinical
Molecular Formula: C21H24N4O3S
Molecular Weight: 412.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Oc2ccc(CCCC(=O)N(C)C)cc2)c2c(N)c(C(N)=O)sc2n1
Standard InChI: InChI=1S/C21H24N4O3S/c1-12-11-15(17-18(22)19(20(23)27)29-21(17)24-12)28-14-9-7-13(8-10-14)5-4-6-16(26)25(2)3/h7-11H,4-6,22H2,1-3H3,(H2,23,27)
Standard InChI Key: GRDJJBUKZAGYKN-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: 412.52 | Molecular Weight (Monoisotopic): 412.1569 | AlogP: 3.49 | #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: 1.54 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.33 |
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):