| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA596546
Max Phase: Preclinical
Molecular Formula: C14H10O2S
Molecular Weight: 242.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [O-][s+]1cc(Oc2ccccc2)c2ccccc21
Standard InChI: InChI=1S/C14H10O2S/c15-17-10-13(12-8-4-5-9-14(12)17)16-11-6-2-1-3-7-11/h1-10H
Standard InChI Key: CZJLSJJLZCWZTM-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: 242.30 | Molecular Weight (Monoisotopic): 242.0402 | AlogP: 4.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.29 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: -0.26 |
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):