ID: ALA5175278
Chembl Id: CHEMBL5175278
Cas Number: 1189495-81-5
PubChem CID: 50843886
Max Phase: Preclinical
Molecular Formula: C15H12BrFN2O2S3
Molecular Weight: 447.38
Associated Items:
Canonical SMILES: Cc1nc(-c2cc(S(=O)(=O)Nc3ccc(Br)cc3F)c(C)s2)cs1
Standard InChI: InChI=1S/C15H12BrFN2O2S3/c1-8-15(6-14(23-8)13-7-22-9(2)18-13)24(20,21)19-12-4-3-10(16)5-11(12)17/h3-7,19H,1-2H3
Standard InChI Key: VWQLSIBNGFNHPL-UHFFFAOYSA-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: 447.38 | Molecular Weight (Monoisotopic): 445.9228 | AlogP: 5.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.12 | CX Basic pKa: 2.26 | CX LogP: 4.61 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -2.29 |
| 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] |
| 2. Wu C, Cao X, Zhang X.. (2021) VISTA inhibitors in cancer immunotherapy: a short perspective on recent progresses., 12 (10.0): [PMID:34778768] [10.1039/D1MD00185J] |
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