| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2313032
Max Phase: Preclinical
Molecular Formula: C23H21Cl3N6O2S3
Molecular Weight: 616.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(Cl)c(C2CC(c3cc(Cl)sc3S(N)(=O)=O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1
Standard InChI: InChI=1S/C23H21Cl3N6O2S3/c1-2-3-4-19-29-20(21(26)30-19)17-10-15(14-9-18(25)36-22(14)37(27,33)34)31-32(17)23-28-16(11-35-23)12-5-7-13(24)8-6-12/h5-9,11,17H,2-4,10H2,1H3,(H,29,30)(H2,27,33,34)
Standard InChI Key: WBEPAEYFCZSPSA-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: 616.02 | Molecular Weight (Monoisotopic): 613.9954 | AlogP: 6.90 | #Rotatable Bonds: 8 |
| Polar Surface Area: 117.33 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.90 | CX Basic pKa: 4.39 | CX LogP: 7.06 | CX LogD: 6.95 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: -1.57 |
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):