| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581113
Max Phase: Preclinical
Molecular Formula: C22H17N3O4S
Molecular Weight: 419.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(-c2cc(-c3ccc(S(N)(=O)=O)cc3)nc(-c3ccco3)c2)cc1
Standard InChI: InChI=1S/C22H17N3O4S/c23-22(26)16-5-3-14(4-6-16)17-12-19(25-20(13-17)21-2-1-11-29-21)15-7-9-18(10-8-15)30(24,27)28/h1-13H,(H2,23,26)(H2,24,27,28)
Standard InChI Key: BUSNISPYOLVITI-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: 419.46 | Molecular Weight (Monoisotopic): 419.0940 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 129.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.08 | CX Basic pKa: 1.56 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.36 |
References
| 1. (2016) Small molecule c-myc inhibitors, |
Source
Source(1):