| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3187992
Max Phase: Preclinical
Molecular Formula: C25H22N8OS
Molecular Weight: 482.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2cc3[nH]c(CNc4nc(N5CCOCC5)nc5c4ncn5-c4ccsc4)nc3cc2c1
Standard InChI: InChI=1S/C25H22N8OS/c1-2-4-17-12-20-19(11-16(17)3-1)28-21(29-20)13-26-23-22-24(33(15-27-22)18-5-10-35-14-18)31-25(30-23)32-6-8-34-9-7-32/h1-5,10-12,14-15H,6-9,13H2,(H,28,29)(H,26,30,31)
Standard InChI Key: YKFITDVTDUOHEH-UHFFFAOYSA-N
Associated Targets(Human)
COUP transcription factor 2 234 Activities
Associated Targets(non-human)
Alpha trans-inducing protein (VP16) 945 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: 482.57 | Molecular Weight (Monoisotopic): 482.1637 | AlogP: 4.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.78 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 5.08 | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 6 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -1.76 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):