| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1077850
Max Phase: Preclinical
Molecular Formula: C13H9ClN4O
Molecular Weight: 272.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1Cl)c1cnn2ccncc12
Standard InChI: InChI=1S/C13H9ClN4O/c14-10-3-1-2-4-11(10)17-13(19)9-7-16-18-6-5-15-8-12(9)18/h1-8H,(H,17,19)
Standard InChI Key: RDDQTDGRUCZTOW-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: 272.70 | Molecular Weight (Monoisotopic): 272.0465 | AlogP: 2.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 0.42 | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: -2.34 |
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):