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ID: ALA1668562
Max Phase: Preclinical
Molecular Formula: C14H18N4O2S
Molecular Weight: 306.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CSc1nc(NN)c2c(c1C#N)CCCC2
Standard InChI: InChI=1S/C14H18N4O2S/c1-2-20-12(19)8-21-14-11(7-15)9-5-3-4-6-10(9)13(17-14)18-16/h2-6,8,16H2,1H3,(H,17,18)
Standard InChI Key: HWUGRCRYSYQKJV-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: 306.39 | Molecular Weight (Monoisotopic): 306.1150 | AlogP: 1.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.81 | CX LogP: 2.94 | CX LogD: 2.84 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.37 | Np Likeness Score: -1.42 |
References
| 1. Kamal AM, Radwan SM, Zaki RM.. (2011) Synthesis and biological activity of pyrazolothienotetrahydroisoquinoline and [1,2,4]triazolo[3,4-a]thienotetrahydroisoquinoline derivatives., 46 (2): [PMID:21185109] [10.1016/j.ejmech.2010.11.036] |
