ID: ALA4744068
Chembl Id: CHEMBL4744068
PubChem CID: 162645716
Max Phase: Preclinical
Molecular Formula: C25H15N3S2
Molecular Weight: 421.55
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N#Cc1ccc(-c2csc(-c3cccc(-c4csc(-c5ccccc5)n4)c3)n2)cc1
Standard InChI: InChI=1S/C25H15N3S2/c26-14-17-9-11-18(12-10-17)22-15-30-25(27-22)21-8-4-7-20(13-21)23-16-29-24(28-23)19-5-2-1-3-6-19/h1-13,15-16H
Standard InChI Key: NGLJTUAIZBKINM-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: 421.55 | Molecular Weight (Monoisotopic): 421.0707 | AlogP: 7.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.57 | 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: 7.26 | CX LogD: 7.26 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: -1.41 |
| 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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