| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2313038
Max Phase: Preclinical
Molecular Formula: C22H15Cl2FN4O2S3
Molecular Weight: 553.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1sc(Cl)cc1C1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(c2ccc(F)cc2)C1
Standard InChI: InChI=1S/C22H15Cl2FN4O2S3/c23-14-5-1-12(2-6-14)18-11-32-22(27-18)29-19(13-3-7-15(25)8-4-13)10-17(28-29)16-9-20(24)33-21(16)34(26,30)31/h1-9,11,19H,10H2,(H2,26,30,31)
Standard InChI Key: SAECAGYIKXOFCR-UHFFFAOYSA-N
Associated Targets(non-human)
Xanthine dehydrogenase/oxidase 52 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: 553.49 | Molecular Weight (Monoisotopic): 551.9718 | AlogP: 6.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.90 | CX Basic pKa: 2.42 | CX LogP: 6.86 | CX LogD: 6.76 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -1.91 |
References
| 1. Mandawad GG, Dawane BS, Beedkar SD, Khobragade CN, Yemul OS.. (2013) Trisubstituted thiophene analogues of 1-thiazolyl-2-pyrazoline, super oxidase inhibitors and free radical scavengers., 21 (1): [PMID:23177727] [10.1016/j.bmc.2012.09.060] |
Source
Source(1):