ID: ALA1713420
Chembl Id: CHEMBL1713420
PubChem CID: 46925825
Max Phase: Preclinical
Molecular Formula: C20H22N2O2
Molecular Weight: 322.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOc1ccc(-c2nc(OC(C)C)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C20H22N2O2/c1-4-13-23-16-11-9-15(10-12-16)19-21-18-8-6-5-7-17(18)20(22-19)24-14(2)3/h5-12,14H,4,13H2,1-3H3
Standard InChI Key: RRSRALWVEQKRTC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 322.41 | Molecular Weight (Monoisotopic): 322.1681 | AlogP: 4.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.17 | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -1.28 |
| 1. PubChem BioAssay data set, |
Source(1):
