| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3731039
Max Phase: Preclinical
Molecular Formula: C22H17N5O2S
Molecular Weight: 415.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Nc1cccc(-c2cn3c(-c4ccc5ncccc5c4)cnc3cn2)c1
Standard InChI: InChI=1S/C22H17N5O2S/c1-30(28,29)26-18-6-2-4-16(11-18)20-14-27-21(12-25-22(27)13-24-20)17-7-8-19-15(10-17)5-3-9-23-19/h2-14,26H,1H3
Standard InChI Key: NFGJZEQHIVJGDB-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: 415.48 | Molecular Weight (Monoisotopic): 415.1103 | AlogP: 3.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 4.38 | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.59 |
References
| 1. (2014) Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, |
Source
Source(1):