| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3728418
Max Phase: Preclinical
Molecular Formula: C22H18N4O2S
Molecular Weight: 402.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(-c2cn3c(-c4ccc(C(=O)NC5CC5)cc4)cnc3cn2)s1
Standard InChI: InChI=1S/C22H18N4O2S/c1-13(27)19-8-9-20(29-19)17-12-26-18(10-24-21(26)11-23-17)14-2-4-15(5-3-14)22(28)25-16-6-7-16/h2-5,8-12,16H,6-7H2,1H3,(H,25,28)
Standard InChI Key: YSTKCRDOQXTSNC-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-TC6 562 Activities
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: 402.48 | Molecular Weight (Monoisotopic): 402.1150 | AlogP: 4.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.90 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.23 |
References
| 1. (2014) Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, |
Source
Source(1):