| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA418799
Max Phase: Preclinical
Molecular Formula: C20H20N2O
Molecular Weight: 304.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccccc2/C1=C\c1ccc(N2CCCCC2)cc1
Standard InChI: InChI=1S/C20H20N2O/c23-20-18(17-6-2-3-7-19(17)21-20)14-15-8-10-16(11-9-15)22-12-4-1-5-13-22/h2-3,6-11,14H,1,4-5,12-13H2,(H,21,23)/b18-14+
Standard InChI Key: YKIYMEVKKILHAK-NBVRZTHBSA-N
Associated Targets(non-human)
Vascular endothelial growth factor receptor 2 134 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: 304.39 | Molecular Weight (Monoisotopic): 304.1576 | AlogP: 4.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.31 | CX Basic pKa: 5.18 | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -0.77 |
References
| 1. Vieth M, Cummins DJ.. (2000) DoMCoSAR: a novel approach for establishing the docking mode that is consistent with the structure-activity relationship. Application to HIV-1 protease inhibitors and VEGF receptor tyrosine kinase inhibitors., 43 (16): [PMID:10956210] [10.1021/jm990609e] |
Source
Source(1):