| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277365
Max Phase: Preclinical
Molecular Formula: C22H18N2O5S
Molecular Weight: 422.46
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/c2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1OC
Standard InChI: InChI=1S/C22H18N2O5S/c1-26-18-8-13(9-19(27-2)20(18)28-3)11-23-22-24-16(12-30-22)15-10-14-6-4-5-7-17(14)29-21(15)25/h4-12H,1-3H3/b23-11+
Standard InChI Key: CQAHLAHDZYOQDH-FOKLQQMPSA-N
Associated Targets(Human)
Ectonucleoside triphosphate diphosphohydrolase 1 116 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: 422.46 | Molecular Weight (Monoisotopic): 422.0936 | AlogP: 4.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -0.76 |
References
| 1. Cheng B, Yuan WE, Su J, Liu Y, Chen J.. (2018) Recent advances in small molecule based cancer immunotherapy., 157 [PMID:30125720] [10.1016/j.ejmech.2018.08.028] |
Source
Source(1):