ID: ALA5176557
Chembl Id: CHEMBL5176557
PubChem CID: 162755341
Max Phase: Preclinical
Molecular Formula: C21H19N3OS2
Molecular Weight: 393.54
Associated Items:
Canonical SMILES: CCN(c1ccccc1)c1n/c(=N\Cc2ccc(-c3ccccc3)o2)ss1
Standard InChI: InChI=1S/C21H19N3OS2/c1-2-24(17-11-7-4-8-12-17)21-23-20(26-27-21)22-15-18-13-14-19(25-18)16-9-5-3-6-10-16/h3-14H,2,15H2,1H3/b22-20+
Standard InChI Key: USOABWYTGIGCFB-LSDHQDQOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 393.54 | Molecular Weight (Monoisotopic): 393.0970 | AlogP: 5.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.49 | CX LogP: 6.06 | CX LogD: 6.06 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: -0.81 |
| 1. Zheng S, Zhang K, Zhang X, Xiao Y, Wang T, Jiang S.. (2022) Development of Inhibitors Targeting the V-Domain Ig Suppressor of T Cell Activation Signal Pathway., 65 (18.0): [PMID:36083840] [10.1021/acs.jmedchem.2c00803] |
Source(1):
