The store will not work correctly when cookies are disabled.
ID: ALA2273065
Max Phase: Preclinical
Molecular Formula: C15H11N5S2
Molecular Weight: 325.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2[nH]c(CSc3nnc(-c4ccncc4)s3)nc2c1
Standard InChI: InChI=1S/C15H11N5S2/c1-2-4-12-11(3-1)17-13(18-12)9-21-15-20-19-14(22-15)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)
Standard InChI Key: DZFNDOHXVAKTJK-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: 325.42 | Molecular Weight (Monoisotopic): 325.0456 | AlogP: 3.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.35 | Molecular Species: NEUTRAL | HBA: 6 | 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: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: -2.32 |
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] |
