ID: ALA5274704
Chembl Id: CHEMBL5274704
Max Phase: Preclinical
Molecular Formula: C17H20N2O3
Molecular Weight: 300.36
Associated Items:
Canonical SMILES: Cc1cc(=O)c(O)c(CN2CCC(c3ccccn3)CC2)o1
Standard InChI: InChI=1S/C17H20N2O3/c1-12-10-15(20)17(21)16(22-12)11-19-8-5-13(6-9-19)14-4-2-3-7-18-14/h2-4,7,10,13,21H,5-6,8-9,11H2,1H3
Standard InChI Key: YFQFPWROBBAVRA-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: | 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: 300.36 | Molecular Weight (Monoisotopic): 300.1474 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.18 | CX Basic pKa: 7.00 | CX LogP: 1.59 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -0.59 |
| 1. He M, Fan M, Peng Z, Wang G.. (2021) An overview of hydroxypyranone and hydroxypyridinone as privileged scaffolds for novel drug discovery., 221 [PMID:34023737] [10.1016/j.ejmech.2021.113546] |
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