| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA188899
Max Phase: Preclinical
Molecular Formula: C9H12N2
Molecular Weight: 148.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc2c(n1)CCCC2
Standard InChI: InChI=1S/C9H12N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h5-6H,1-4H2,(H2,10,11)
Standard InChI Key: SHQUNUAMNCPZNJ-UHFFFAOYSA-N
Associated Targets(non-human)
Tec Tyrosine-protein kinase TEC (25 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: 148.21 | Molecular Weight (Monoisotopic): 148.1000 | AlogP: 1.54 | #Rotatable Bonds: 0 |
| Polar Surface Area: 38.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.68 | CX LogP: 1.85 | CX LogD: 1.39 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.61 | Np Likeness Score: -0.31 |
References
| 1. Inglis SR, Stojkoski C, Branson KM, Cawthray JF, Fritz D, Wiadrowski E, Pyke SM, Booker GW.. (2004) Identification and specificity studies of small-molecule ligands for SH3 protein domains., 47 (22): [PMID:15481978] [10.1021/jm049533z] |
Source
Source(1):