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ID: ALA4789191
Max Phase: Preclinical
Molecular Formula: C18H13N3O2S2
Molecular Weight: 367.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(/N=C3\NC(=O)/C(=C/c4ccccc4)S3)sc2c1
Standard InChI: InChI=1S/C18H13N3O2S2/c1-23-12-7-8-13-14(10-12)24-17(19-13)21-18-20-16(22)15(25-18)9-11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20,21,22)/b15-9-
Standard InChI Key: SOKCXZUEOXCIKB-DHDCSXOGSA-N
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 367.45 | Molecular Weight (Monoisotopic): 367.0449 | AlogP: 4.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.62 | CX Basic pKa: | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.81 |
References
| 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] |
