ID: ALA4755798
Chembl Id: CHEMBL4755798
PubChem CID: 162655985
Max Phase: Preclinical
Molecular Formula: C25H18N2OS2
Molecular Weight: 426.57
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-c2csc(-c3cccc(-c4csc(-c5ccccc5)n4)c3)n2)cc1
Standard InChI: InChI=1S/C25H18N2OS2/c1-28-21-12-10-17(11-13-21)22-15-30-25(26-22)20-9-5-8-19(14-20)23-16-29-24(27-23)18-6-3-2-4-7-18/h2-16H,1H3
Standard InChI Key: YPPDGBCPPJTNEM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 426.57 | Molecular Weight (Monoisotopic): 426.0861 | AlogP: 7.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.88 | CX LogP: 7.25 | CX LogD: 7.25 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: -1.10 |
| 1. Cascioferro S,Parrino B,Carbone D,Schillaci D,Giovannetti E,Cirrincione G,Diana P. (2020) Thiazoles, Their Benzofused Systems, and Thiazolidinone Derivatives: Versatile and Promising Tools to Combat Antibiotic Resistance., 63 (15): [PMID:32208685] [10.1021/acs.jmedchem.9b01245] |
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