| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2313041
Max Phase: Preclinical
Molecular Formula: C24H21Cl2N5O2S3
Molecular Weight: 578.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(C2CC(c3cc(Cl)sc3S(N)(=O)=O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
Standard InChI: InChI=1S/C24H21Cl2N5O2S3/c1-30(2)17-9-5-15(6-10-17)21-12-19(18-11-22(26)35-23(18)36(27,32)33)29-31(21)24-28-20(13-34-24)14-3-7-16(25)8-4-14/h3-11,13,21H,12H2,1-2H3,(H2,27,32,33)
Standard InChI Key: ZURKKZUBCSLQKP-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: 578.57 | Molecular Weight (Monoisotopic): 577.0234 | AlogP: 6.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.89 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.90 | CX Basic pKa: 4.83 | CX LogP: 6.83 | CX LogD: 6.72 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -1.79 |
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):