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ID: ALA1668653
Max Phase: Preclinical
Molecular Formula: C17H19N5OS
Molecular Weight: 341.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n(-c2nc(SCC(N)=O)c(C#N)c3c2CCCC3)n1
Standard InChI: InChI=1S/C17H19N5OS/c1-10-7-11(2)22(21-10)16-13-6-4-3-5-12(13)14(8-18)17(20-16)24-9-15(19)23/h7H,3-6,9H2,1-2H3,(H2,19,23)
Standard InChI Key: HIDKHOJLJSWPKX-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: 341.44 | Molecular Weight (Monoisotopic): 341.1310 | AlogP: 2.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.65 | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -2.23 |
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] |
