ID: ALA4752540
Chembl Id: CHEMBL4752540
PubChem CID: 162653362
Max Phase: Preclinical
Molecular Formula: C24H15ClN2S2
Molecular Weight: 430.99
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Clc1ccc(-c2csc(-c3cccc(-c4csc(-c5ccccc5)n4)c3)n2)cc1
Standard InChI: InChI=1S/C24H15ClN2S2/c25-20-11-9-16(10-12-20)21-14-29-24(26-21)19-8-4-7-18(13-19)22-15-28-23(27-22)17-5-2-1-3-6-17/h1-15H
Standard InChI Key: NVRFXTWIBJOHMR-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: 430.99 | Molecular Weight (Monoisotopic): 430.0365 | AlogP: 7.92 | #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: 1.88 | CX LogP: 8.01 | CX LogD: 8.01 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.29 | Np Likeness Score: -1.32 |
| 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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