| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3337974
Max Phase: Preclinical
Molecular Formula: C12H9NO3S
Molecular Weight: 247.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1csc(-c2ccc3c(c2)CCO3)n1
Standard InChI: InChI=1S/C12H9NO3S/c14-12(15)9-6-17-11(13-9)8-1-2-10-7(5-8)3-4-16-10/h1-2,5-6H,3-4H2,(H,14,15)
Standard InChI Key: NOUOFPSRFBTJCH-UHFFFAOYSA-N
Associated Targets(Human)
Group X secretory phospholipase A2 219 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: 247.28 | Molecular Weight (Monoisotopic): 247.0303 | AlogP: 2.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.42 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.18 | CX Basic pKa: | CX LogP: 2.58 | CX LogD: -0.87 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.89 | Np Likeness Score: -1.27 |
References
| 1. Chen H, Knerr L, Åkerud T, Hallberg K, Öster L, Rohman M, Österlund K, Beisel HG, Olsson T, Brengdhal J, Sandmark J, Bodin C.. (2014) Discovery of a novel pyrazole series of group X secreted phospholipase A2 inhibitor (sPLA2X) via fragment based virtual screening., 24 (22): [PMID:25316315] [10.1016/j.bmcl.2014.09.058] |
Source
Source(1):