| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2313031
Max Phase: Preclinical
Molecular Formula: C30H26Cl3N5S3
Molecular Weight: 659.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(Cl)c(C2CC(c3cc(Cl)sc3SCc3ccccc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1
Standard InChI: InChI=1S/C30H26Cl3N5S3/c1-2-3-9-26-35-27(28(33)36-26)24-15-22(21-14-25(32)41-29(21)39-16-18-7-5-4-6-8-18)37-38(24)30-34-23(17-40-30)19-10-12-20(31)13-11-19/h4-8,10-14,17,24H,2-3,9,15-16H2,1H3,(H,35,36)
Standard InChI Key: ZRYMLNXQLXZQTN-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: 659.13 | Molecular Weight (Monoisotopic): 657.0416 | AlogP: 10.55 | #Rotatable Bonds: 10 |
| Polar Surface Area: 57.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 4.43 | CX LogP: 10.70 | CX LogD: 10.70 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.15 | Np Likeness Score: -1.53 |
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):