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ID: ALA2270801
Max Phase: Preclinical
Molecular Formula: C15H9Cl3N2S
Molecular Weight: 355.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1
Standard InChI: InChI=1S/C15H9Cl3N2S/c16-9-4-6-10(7-5-9)19-15-20-13(8-21-15)14-11(17)2-1-3-12(14)18/h1-8H,(H,19,20)
Standard InChI Key: ZXBGBCVXFDJDNA-UHFFFAOYSA-N
Associated Targets(non-human)
Botrytis cinerea (4183 Activities)
ERG1 Squalene monooxygenase (20 Activities)
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Trichophyton mentagrophytes (4846 Activities)
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Pyricularia oryzae (1832 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 355.68 | Molecular Weight (Monoisotopic): 353.9552 | AlogP: 6.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 24.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.02 | CX Basic pKa: 2.06 | CX LogP: 6.60 | CX LogD: 6.60 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -1.85 |
References
| 1. KUMITA I, NODA K. (2001) Synthesis of Antifungal 2-Anilino-4-phenylthiazoles and Their Inhibitory Activities on Sterol Biosynthesis, 26 (2): [10.1584/jpestics.26.136] |
Source
Source(1):