| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200852
Max Phase: Preclinical
Molecular Formula: C23H21N3O4S2
Molecular Weight: 467.57
Associated Items:
Representations
Canonical SMILES: COc1cc(N(C(=O)CSc2nc3ccccc3s2)c2ccncc2)cc(OC)c1OC
Standard InChI: InChI=1S/C23H21N3O4S2/c1-28-18-12-16(13-19(29-2)22(18)30-3)26(15-8-10-24-11-9-15)21(27)14-31-23-25-17-6-4-5-7-20(17)32-23/h4-13H,14H2,1-3H3
Standard InChI Key: FGCCQYQEHCBGFM-UHFFFAOYSA-N
Associated Targets(Human)
CWR22R 2180 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 467.57 | Molecular Weight (Monoisotopic): 467.0973 | AlogP: 5.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.78 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.23 | CX Basic pKa: 4.29 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -1.52 |
References
| 1. Arya GC, Kaur K, Jaitak V.. (2021) Isoxazole derivatives as anticancer agent: A review on synthetic strategies, mechanism of action and SAR studies., 221 [PMID:34000484] [10.1016/j.ejmech.2021.113511] |
Source
Source(1):