| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3729206
Max Phase: Preclinical
Molecular Formula: C18H15N3O2S
Molecular Weight: 337.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(-c2cn3c(-c4cccs4)cnc3cn2)c1
Standard InChI: InChI=1S/C18H15N3O2S/c1-22-13-6-12(7-14(8-13)23-2)15-11-21-16(17-4-3-5-24-17)9-20-18(21)10-19-15/h3-11H,1-2H3
Standard InChI Key: QBVXGVHVFLVSFQ-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: 337.40 | Molecular Weight (Monoisotopic): 337.0885 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.65 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -1.33 |
References
| 1. (2014) Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, |
Source
Source(1):