| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2335259
Max Phase: Preclinical
Molecular Formula: C19H14N6OS2
Molecular Weight: 406.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCc1nnc2sc(-c3ccccc3S)nn12)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C19H14N6OS2/c26-14(17-20-12-6-2-3-7-13(12)21-17)9-10-16-22-23-19-25(16)24-18(28-19)11-5-1-4-8-15(11)27/h1-8,27H,9-10H2,(H,20,21)
Standard InChI Key: NLMPJQCPTACLLU-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H322M 45589 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: 406.50 | Molecular Weight (Monoisotopic): 406.0671 | AlogP: 3.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.83 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.63 | CX Basic pKa: 3.15 | CX LogP: 3.31 | CX LogD: 2.03 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: -1.88 |
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):