| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3287387
Max Phase: Preclinical
Molecular Formula: C14H9N3S
Molecular Weight: 251.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2sc(-n3cnc4ccccc43)nc2c1
Standard InChI: InChI=1S/C14H9N3S/c1-3-7-12-10(5-1)15-9-17(12)14-16-11-6-2-4-8-13(11)18-14/h1-9H
Standard InChI Key: YNUBUKQZEBMVPY-UHFFFAOYSA-N
Associated Targets(Human)
A2058 690 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: 251.31 | Molecular Weight (Monoisotopic): 251.0517 | AlogP: 3.64 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.54 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 4 | Heavy Atoms: 18 | QED Weighted: 0.52 | Np Likeness Score: -1.93 |
References
| 1. Hedidi M, Bentabed-Ababsa G, Derdour A, Roisnel T, Dorcet V, Chevallier F, Picot L, Thiéry V, Mongin F.. (2014) Synthesis of C,N'-linked bis-heterocycles using a deprotometalation-iodination-N-arylation sequence and evaluation of their antiproliferative activity in melanoma cells., 22 (13): [PMID:24831678] [10.1016/j.bmc.2014.04.028] |
Source
Source(1):