| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA594704
Max Phase: Preclinical
Molecular Formula: C18H18N2OS
Molecular Weight: 310.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccccc1N1CCN(c2csc3ccccc23)CC1
Standard InChI: InChI=1S/C18H18N2OS/c21-17-7-3-2-6-15(17)19-9-11-20(12-10-19)16-13-22-18-8-4-1-5-14(16)18/h1-8,13,21H,9-12H2
Standard InChI Key: QDZJJQIHWPTANT-UHFFFAOYSA-N
Associated Targets(non-human)
Intestinal alkaline phosphatase 300 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 310.42 | Molecular Weight (Monoisotopic): 310.1140 | AlogP: 3.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.20 | CX Basic pKa: 2.19 | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.96 |
References
| 1. Li L, Chang L, Pellet-Rostaing S, Liger F, Lemaire M, Buchet R, Wu Y.. (2009) Synthesis and evaluation of benzo[b]thiophene derivatives as inhibitors of alkaline phosphatases., 17 (20): [PMID:19781951] [10.1016/j.bmc.2009.08.048] |
Source
Source(1):