| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1078840
Max Phase: Preclinical
Molecular Formula: C19H19ClN4O
Molecular Weight: 354.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1Cl)c1cnc2ccc(N3CCCCC3)cn12
Standard InChI: InChI=1S/C19H19ClN4O/c20-15-6-2-3-7-16(15)22-19(25)17-12-21-18-9-8-14(13-24(17)18)23-10-4-1-5-11-23/h2-3,6-9,12-13H,1,4-5,10-11H2,(H,22,25)
Standard InChI Key: PAPLYPMKGDNISY-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: 354.84 | Molecular Weight (Monoisotopic): 354.1247 | AlogP: 4.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.34 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.97 |
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):