| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4568611
Max Phase: Preclinical
Molecular Formula: C18H15NO7S
Molecular Weight: 389.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Nc1ccccc1C(=O)OCc1cc(=O)oc2cc(O)ccc12
Standard InChI: InChI=1S/C18H15NO7S/c1-27(23,24)19-15-5-3-2-4-14(15)18(22)25-10-11-8-17(21)26-16-9-12(20)6-7-13(11)16/h2-9,19-20H,10H2,1H3
Standard InChI Key: CCGGDIGBCCNJOV-UHFFFAOYSA-N
Associated Targets(Human)
c-Myc/Max 258 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 389.39 | Molecular Weight (Monoisotopic): 389.0569 | AlogP: 2.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.91 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.09 | CX Basic pKa: | CX LogP: 1.37 | CX LogD: 0.86 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -0.57 |
References
| 1. Carabet LA, Lallous N, Leblanc E, Ban F, Morin H, Lawn S, Ghaidi F, Lee J, Mills IG, Gleave ME, Rennie PS, Cherkasov A.. (2018) Computer-aided drug discovery of Myc-Max inhibitors as potential therapeutics for prostate cancer., 160 [PMID:30326371] [10.1016/j.ejmech.2018.09.023] |
Source
Source(1):