ID: ALA70832
Chembl Id: CHEMBL70832
PubChem CID: 14783689
Max Phase: Preclinical
Molecular Formula: C19H17ClN6
Molecular Weight: 364.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc2nc(N3CCNCC3)c3nnc(-c4ccccc4)n3c2c1
Standard InChI: InChI=1S/C19H17ClN6/c20-14-6-7-15-16(12-14)26-17(13-4-2-1-3-5-13)23-24-19(26)18(22-15)25-10-8-21-9-11-25/h1-7,12,21H,8-11H2
Standard InChI Key: RUBWYYUOLIOABC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 364.84 | Molecular Weight (Monoisotopic): 364.1203 | AlogP: 3.01 | #Rotatable Bonds: 2 |
| 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: 8.68 | CX LogP: 2.78 | CX LogD: 1.48 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.68 |
| 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] |
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