| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1078739
Max Phase: Preclinical
Molecular Formula: C20H14ClN3O
Molecular Weight: 347.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1Cl)c1cnc2ccc(-c3ccccc3)cn12
Standard InChI: InChI=1S/C20H14ClN3O/c21-16-8-4-5-9-17(16)23-20(25)18-12-22-19-11-10-15(13-24(18)19)14-6-2-1-3-7-14/h1-13H,(H,23,25)
Standard InChI Key: HEAMMOPNKRHYGX-UHFFFAOYSA-N
Associated Targets(Human)
Ephrin type-B receptor 3 1881 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: 347.81 | Molecular Weight (Monoisotopic): 347.0825 | AlogP: 4.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.39 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -1.66 |
References
| 1. Qiao L, Choi S, Case A, Gainer TG, Seyb K, Glicksman MA, Lo DC, Stein RL, Cuny GD.. (2009) Structure-activity relationship study of EphB3 receptor tyrosine kinase inhibitors., 19 (21): [PMID:19783434] [10.1016/j.bmcl.2009.09.010] |
Source
Source(1):