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ID: ALA2273055
Max Phase: Preclinical
Molecular Formula: C17H16N6S
Molecular Weight: 336.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c(CSc3nnc(-c4ccccc4)n3N)nc2c1
Standard InChI: InChI=1S/C17H16N6S/c1-11-7-8-13-14(9-11)20-15(19-13)10-24-17-22-21-16(23(17)18)12-5-3-2-4-6-12/h2-9H,10,18H2,1H3,(H,19,20)
Standard InChI Key: BLBPZLSMCFQIJK-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: 336.42 | Molecular Weight (Monoisotopic): 336.1157 | AlogP: 3.14 | #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: 11.85 | CX Basic pKa: 5.57 | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -2.57 |
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] |
