| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278219
Max Phase: Preclinical
Molecular Formula: C18H21NO3
Molecular Weight: 299.37
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)c(O)c(CN2CCC(c3ccccc3)CC2)o1
Standard InChI: InChI=1S/C18H21NO3/c1-13-11-16(20)18(21)17(22-13)12-19-9-7-15(8-10-19)14-5-3-2-4-6-14/h2-6,11,15,21H,7-10,12H2,1H3
Standard InChI Key: BJPRZFZZWYBYRG-UHFFFAOYSA-N
Associated Targets(non-human)
Mycolicibacterium smegmatis 8003 Activities
Molecule Features
| 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 |
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: 299.37 | Molecular Weight (Monoisotopic): 299.1521 | AlogP: 3.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 7.31 | CX LogP: 2.68 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.95 | Np Likeness Score: -0.19 |
References
| 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] |
Source
Source(1):