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ID: ALA2273067
Max Phase: Preclinical
Molecular Formula: C16H12N4S2
Molecular Weight: 324.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)s2)cc1
Standard InChI: InChI=1S/C16H12N4S2/c1-2-6-11(7-3-1)15-19-20-16(22-15)21-10-14-17-12-8-4-5-9-13(12)18-14/h1-9H,10H2,(H,17,18)
Standard InChI Key: QWQOJSFJANAZIM-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: 324.43 | Molecular Weight (Monoisotopic): 324.0503 | AlogP: 4.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 5.15 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -2.19 |
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] |
