| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA382999
Max Phase: Preclinical
Molecular Formula: C16H14N2O
Molecular Weight: 250.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cccc(CNc2ccc3ccccc3n2)c1
Standard InChI: InChI=1S/C16H14N2O/c19-14-6-3-4-12(10-14)11-17-16-9-8-13-5-1-2-7-15(13)18-16/h1-10,19H,11H2,(H,17,18)
Standard InChI Key: LKSUDSMBCAWGGX-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase TEC 1891 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: 250.30 | Molecular Weight (Monoisotopic): 250.1106 | AlogP: 3.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.42 | CX Basic pKa: 5.92 | CX LogP: 3.62 | CX LogD: 3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -0.84 |
References
| 1. Inglis SR, Jones RK, Booker GW, Pyke SM.. (2006) Synthesis of N-benzylated-2-aminoquinolines as ligands for the Tec SH3 domain., 16 (2): [PMID:16260132] [10.1016/j.bmcl.2005.09.073] |
Source
Source(1):