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ID: ALA2273054
Max Phase: Preclinical
Molecular Formula: C16H14N4S
Molecular Weight: 294.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c(CSc3nc4ccccc4[nH]3)nc2c1
Standard InChI: InChI=1S/C16H14N4S/c1-10-6-7-13-14(8-10)18-15(17-13)9-21-16-19-11-4-2-3-5-12(11)20-16/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
Standard InChI Key: KMSXXTFKMOIIIY-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: 294.38 | Molecular Weight (Monoisotopic): 294.0939 | AlogP: 4.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.39 | CX Basic pKa: 5.59 | CX LogP: 3.86 | CX LogD: 3.85 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -2.10 |
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] |
