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ID: ALA2268530
Max Phase: Preclinical
Molecular Formula: C16H11ClN4OS
Molecular Weight: 342.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccccc1-c1nnc(SCc2nc3ccccc3[nH]2)o1
Standard InChI: InChI=1S/C16H11ClN4OS/c17-11-6-2-1-5-10(11)15-20-21-16(22-15)23-9-14-18-12-7-3-4-8-13(12)19-14/h1-8H,9H2,(H,18,19)
Standard InChI Key: SJUYTOKMYVERHC-UHFFFAOYSA-N
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 342.81 | Molecular Weight (Monoisotopic): 342.0342 | AlogP: 4.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 5.15 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -2.35 |
References
| 1. Mishra L, Singh VK, Dubey NK, Mishra AK.. (1993) Synthesis and fungicidal activity of some 5-membered heterocyclic derivatives containing benzimidazoles., 57 (6): [PMID:7763889] [10.1271/bbb.57.989] |
