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ID: ALA2273060
Max Phase: Preclinical
Molecular Formula: C16H13ClN6S
Molecular Weight: 356.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C16H13ClN6S/c17-11-7-5-10(6-8-11)15-21-22-16(23(15)18)24-9-14-19-12-3-1-2-4-13(12)20-14/h1-8H,9,18H2,(H,19,20)
Standard InChI Key: XEAGFAQGIYVRNJ-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: 356.84 | Molecular Weight (Monoisotopic): 356.0611 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 5.15 | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: -2.59 |
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] |
