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ID: ALA1668656
Max Phase: Preclinical
Molecular Formula: C18H18N4OS
Molecular Weight: 338.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(SCC(=O)c2ccccc2)nc(NN)c2c1CCCC2
Standard InChI: InChI=1S/C18H18N4OS/c19-10-15-13-8-4-5-9-14(13)17(22-20)21-18(15)24-11-16(23)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11,20H2,(H,21,22)
Standard InChI Key: LYJAWGTXUXYVFU-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: 338.44 | Molecular Weight (Monoisotopic): 338.1201 | AlogP: 3.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.70 | CX Basic pKa: 6.83 | CX LogP: 4.19 | CX LogD: 4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.38 | Np Likeness Score: -1.50 |
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] |
