| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268241
Max Phase: Preclinical
Molecular Formula: C14H21NO3
Molecular Weight: 251.33
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)c(O)c(CN2C(C)CCCC2C)o1
Standard InChI: InChI=1S/C14H21NO3/c1-9-5-4-6-10(2)15(9)8-13-14(17)12(16)7-11(3)18-13/h7,9-10,17H,4-6,8H2,1-3H3
Standard InChI Key: VHEMHWJNNRDCNC-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: 251.33 | Molecular Weight (Monoisotopic): 251.1521 | AlogP: 2.42 | #Rotatable Bonds: 2 |
| 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: 9.62 | CX Basic pKa: 7.65 | CX LogP: 1.95 | CX LogD: 1.62 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.88 | Np Likeness Score: 0.16 |
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):