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ID: ALA2273069
Max Phase: Preclinical
Molecular Formula: C17H14N4OS
Molecular Weight: 322.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c(CSc3nnc(-c4ccccc4)o3)nc2c1
Standard InChI: InChI=1S/C17H14N4OS/c1-11-7-8-13-14(9-11)19-15(18-13)10-23-17-21-20-16(22-17)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
Standard InChI Key: VHNKFTIBBINJGQ-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: 322.39 | Molecular Weight (Monoisotopic): 322.0888 | AlogP: 4.21 | #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: 11.85 | CX Basic pKa: 5.57 | CX LogP: 3.58 | CX LogD: 3.57 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -2.31 |
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] |
