| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3222134
Max Phase: Preclinical
Molecular Formula: C20H15F3N4O2S
Molecular Weight: 432.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1
Standard InChI: InChI=1S/C20H15F3N4O2S/c1-29-13-6-4-12(5-7-13)11-24-19(28)15-10-18-25-14(16-3-2-8-30-16)9-17(20(21,22)23)27(18)26-15/h2-10H,11H2,1H3,(H,24,28)
Standard InChI Key: AARUNXNNAZIAQK-UHFFFAOYSA-N
Associated Targets(Human)
c-Myc/Max 258 Activities
Protein max 98 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 432.43 | Molecular Weight (Monoisotopic): 432.0868 | AlogP: 4.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.86 | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -2.33 |
References
| 1. Yap JL, Chauhan J, Jung K, Chen L, Prochownik EV, Fletcher S. (2012) Small-molecule inhibitors of dimeric transcription factors: Antagonism of proteinprotein and proteinDNA interactions, 3 (5): [10.1039/C2MD00289B] |
Source
Source(1):