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ID: ALA1668563
Max Phase: Preclinical
Molecular Formula: C19H22N4O2S
Molecular Weight: 370.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CSc1nc(-n2nc(C)cc2C)c2c(c1C#N)CCCC2
Standard InChI: InChI=1S/C19H22N4O2S/c1-4-25-17(24)11-26-19-16(10-20)14-7-5-6-8-15(14)18(21-19)23-13(3)9-12(2)22-23/h9H,4-8,11H2,1-3H3
Standard InChI Key: OZVUADQILHQXIP-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: 370.48 | Molecular Weight (Monoisotopic): 370.1463 | AlogP: 3.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.80 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.65 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.97 |
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] |
