| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4855242
Max Phase: Preclinical
Molecular Formula: C17H16N4O2S
Molecular Weight: 340.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1c(C)nc2n(Cc3csc(C)n3)c3ccccc3n12
Standard InChI: InChI=1S/C17H16N4O2S/c1-10-15(16(22)23-3)21-14-7-5-4-6-13(14)20(17(21)18-10)8-12-9-24-11(2)19-12/h4-7,9H,8H2,1-3H3
Standard InChI Key: PKHHLFQXBXPYRC-UHFFFAOYSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 2 348 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 340.41 | Molecular Weight (Monoisotopic): 340.0994 | AlogP: 3.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.42 | 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: 4.36 | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: -1.72 |
References
| 1. Zhao S, Zhang H, Jin H, Cai X, Zhang R, Jin Z, Yang W, Yu P, Zhang L, Liu Z.. (2021) Design, synthesis and biological activities of benzo[d]imidazo[1,2-a]imidazole derivatives as TRPM2-specfic inhibitors., 225 [PMID:34416664] [10.1016/j.ejmech.2021.113750] |
Source
Source(1):