ID: ALA3989194
Chembl Id: CHEMBL3989194
PubChem CID: 134158142
Max Phase: Preclinical
Molecular Formula: C15H15N3O3
Molecular Weight: 285.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccncc1NC(=O)N1CCOc2ccccc21
Standard InChI: InChI=1S/C15H15N3O3/c1-20-13-6-7-16-10-11(13)17-15(19)18-8-9-21-14-5-3-2-4-12(14)18/h2-7,10H,8-9H2,1H3,(H,17,19)
Standard InChI Key: WCIOUWGBNQCVHL-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: 285.30 | Molecular Weight (Monoisotopic): 285.1113 | AlogP: 2.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.83 | CX Basic pKa: 5.84 | CX LogP: 1.28 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -1.65 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
