| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2313037
Max Phase: Preclinical
Molecular Formula: C29H20Cl2FN3S3
Molecular Weight: 596.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(C2CC(c3cc(Cl)sc3SCc3ccccc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
Standard InChI: InChI=1S/C29H20Cl2FN3S3/c30-21-10-6-19(7-11-21)25-17-37-29(33-25)35-26(20-8-12-22(32)13-9-20)15-24(34-35)23-14-27(31)38-28(23)36-16-18-4-2-1-3-5-18/h1-14,17,26H,15-16H2
Standard InChI Key: ZXZRUSJVPRADSQ-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: 596.60 | Molecular Weight (Monoisotopic): 595.0180 | AlogP: 9.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 28.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.40 | CX LogP: 10.50 | CX LogD: 10.50 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: -1.83 |
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):