ID: ALA73152
Chembl Id: CHEMBL73152
PubChem CID: 13385741
Max Phase: Preclinical
Molecular Formula: C13H14N6
Molecular Weight: 254.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(c1)nc(N1CCNCC1)c1nncn12
Standard InChI: InChI=1S/C13H14N6/c1-2-4-11-10(3-1)16-12(13-17-15-9-19(11)13)18-7-5-14-6-8-18/h1-4,9,14H,5-8H2
Standard InChI Key: NVIFIHUCMXMNBE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 254.30 | Molecular Weight (Monoisotopic): 254.1280 | AlogP: 0.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.35 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.69 | CX LogP: 0.15 | CX LogD: -1.15 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -1.76 |
| 1. Sarges R, Howard HR, Browne RG, Lebel LA, Seymour PA, Koe BK.. (1990) 4-Amino[1,2,4]triazolo[4,3-a]quinoxalines. A novel class of potent adenosine receptor antagonists and potential rapid-onset antidepressants., 33 (8): [PMID:2374150] [10.1021/jm00170a031] |
Source(1):
