| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2402110
Max Phase: Preclinical
Molecular Formula: C12H16N6S2
Molecular Weight: 308.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(N)=S)c1cccc(/C(C)=N/NC(N)=S)c1
Standard InChI: InChI=1S/C12H16N6S2/c1-7(15-17-11(13)19)9-4-3-5-10(6-9)8(2)16-18-12(14)20/h3-6H,1-2H3,(H3,13,17,19)(H3,14,18,20)/b15-7+,16-8+
Standard InChI Key: YWQDIJCAXICZIA-BGPOSVGRSA-N
Associated Targets(non-human)
Trypanosoma brucei 78846 Activities
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: 308.44 | Molecular Weight (Monoisotopic): 308.0878 | AlogP: 0.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 2.66 | CX LogP: 1.05 | CX LogD: 1.05 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.37 | Np Likeness Score: -1.22 |
References
| 1. Ettari R, Tamborini L, Angelo IC, Micale N, Pinto A, De Micheli C, Conti P.. (2013) Inhibition of rhodesain as a novel therapeutic modality for human African trypanosomiasis., 56 (14): [PMID:23611656] [10.1021/jm301424d] |
Source
Source(1):