| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282352
Max Phase: Preclinical
Molecular Formula: C12H12N6OS
Molecular Weight: 288.34
Associated Items:
Representations
Canonical SMILES: CCn1nnc(-c2sc(-c3cccc(N)c3)nc2O)n1
Standard InChI: InChI=1S/C12H12N6OS/c1-2-18-16-10(15-17-18)9-11(19)14-12(20-9)7-4-3-5-8(13)6-7/h3-6,19H,2,13H2,1H3
Standard InChI Key: VOWGDCDZCKZGEO-UHFFFAOYSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 8 1168 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 288.34 | Molecular Weight (Monoisotopic): 288.0793 | AlogP: 1.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.74 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.61 | CX Basic pKa: 3.30 | CX LogP: 2.49 | CX LogD: 1.20 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -1.98 |
References
| 1. Bianchini G, Tomassetti M, Lillini S, Sirico A, Bovolenta S, Za L, Liberati C, Novelli R, Aramini A.. (2021) Discovery of Novel TRPM8 Blockers Suitable for the Treatment of Somatic and Ocular Painful Conditions: A Journey through pKa and LogD Modulation., 64 (22): [PMID:34762442] [10.1021/acs.jmedchem.1c01647] |
Source
Source(1):