ID: ALA5202489
Chembl Id: CHEMBL5202489
PubChem CID: 148732092
Max Phase: Preclinical
Molecular Formula: C22H14ClF3N4O2S
Molecular Weight: 490.89
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Sc2ccc3c(=O)[nH]cnc3c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C22H14ClF3N4O2S/c23-18-8-3-13(9-17(18)22(24,25)26)30-21(32)29-12-1-4-14(5-2-12)33-15-6-7-16-19(10-15)27-11-28-20(16)31/h1-11H,(H,27,28,31)(H2,29,30,32)
Standard InChI Key: OBECMFGOFVDBRH-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: 490.89 | Molecular Weight (Monoisotopic): 490.0478 | AlogP: 6.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.18 | CX Basic pKa: 4.27 | CX LogP: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -1.55 |
| 1. Lu J, Wang X, Ge S, Hou Y, Lv Y, He H, Wang C.. (2022) Synthesis and evaluation of new potential anti-pseudo-allergic agents., 59 [PMID:35065236] [10.1016/j.bmcl.2022.128575] |
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