ID: ALA4752330
Chembl Id: CHEMBL4752330
PubChem CID: 162653342
Max Phase: Preclinical
Molecular Formula: C25H18N2S2
Molecular Weight: 410.57
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1sc(-c2cccc(-c3csc(-c4ccccc4)n3)c2)nc1-c1ccccc1
Standard InChI: InChI=1S/C25H18N2S2/c1-17-23(18-9-4-2-5-10-18)27-25(29-17)21-14-8-13-20(15-21)22-16-28-24(26-22)19-11-6-3-7-12-19/h2-16H,1H3
Standard InChI Key: RPNSOGVNGVOJOH-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: 410.57 | Molecular Weight (Monoisotopic): 410.0911 | AlogP: 7.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 25.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.26 | CX LogP: 8.05 | CX LogD: 8.05 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: -1.51 |
| 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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