| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2313040
Max Phase: Preclinical
Molecular Formula: C31H26Cl2N4S3
Molecular Weight: 621.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(C2CC(c3cc(Cl)sc3SCc3ccccc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
Standard InChI: InChI=1S/C31H26Cl2N4S3/c1-36(2)24-14-10-22(11-15-24)28-17-26(25-16-29(33)40-30(25)38-18-20-6-4-3-5-7-20)35-37(28)31-34-27(19-39-31)21-8-12-23(32)13-9-21/h3-16,19,28H,17-18H2,1-2H3
Standard InChI Key: ROUHUVHINHWNOK-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: 621.68 | Molecular Weight (Monoisotopic): 620.0697 | AlogP: 9.89 | #Rotatable Bonds: 8 |
| Polar Surface Area: 31.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.86 | CX LogP: 10.47 | CX LogD: 10.47 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.16 | Np Likeness Score: -1.72 |
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):