| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2335263
Max Phase: Preclinical
Molecular Formula: C12H10N4O2S
Molecular Weight: 274.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCc1nnc(S)o1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C12H10N4O2S/c17-9(5-6-10-15-16-12(19)18-10)11-13-7-3-1-2-4-8(7)14-11/h1-4H,5-6H2,(H,13,14)(H,16,19)
Standard InChI Key: UIBHAWHRGPMQPC-UHFFFAOYSA-N
Associated Targets(Human)
HOP-92 41141 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: 274.30 | Molecular Weight (Monoisotopic): 274.0524 | AlogP: 2.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.69 | CX Basic pKa: 3.15 | CX LogP: 1.10 | CX LogD: 0.38 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.56 | Np Likeness Score: -1.39 |
References
| 1. Husain A, Rashid M, Shaharyar M, Siddiqui AA, Mishra R.. (2013) Benzimidazole clubbed with triazolo-thiadiazoles and triazolo-thiadiazines: new anticancer agents., 62 [PMID:23333063] [10.1016/j.ejmech.2012.07.011] |
Source
Source(1):