| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA596559
Max Phase: Preclinical
Molecular Formula: C23H17NO5S
Molecular Weight: 419.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)c2c(-c3ccc(OC)cc3[N+](=O)[O-])sc3ccccc23)cc1
Standard InChI: InChI=1S/C23H17NO5S/c1-28-15-9-7-14(8-10-15)22(25)21-18-5-3-4-6-20(18)30-23(21)17-12-11-16(29-2)13-19(17)24(26)27/h3-13H,1-2H3
Standard InChI Key: FEKXCUUPYWDQIR-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: 419.46 | Molecular Weight (Monoisotopic): 419.0827 | AlogP: 5.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 5.58 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.23 | Np Likeness Score: -0.86 |
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):