ID: ALA3988771
Chembl Id: CHEMBL3988771
PubChem CID: 86064662
Max Phase: Preclinical
Molecular Formula: C13H12N4
Molecular Weight: 224.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1c(-c2ccccn2)nc2cnccc21
Standard InChI: InChI=1S/C13H12N4/c1-2-17-12-6-8-14-9-11(12)16-13(17)10-5-3-4-7-15-10/h3-9H,2H2,1H3
Standard InChI Key: BCWGHJXSHITJPK-UHFFFAOYSA-N
| 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: 224.27 | Molecular Weight (Monoisotopic): 224.1062 | AlogP: 2.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.07 | CX LogP: 1.82 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: -1.71 |
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
| 2. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
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