| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786444
Max Phase: Preclinical
Molecular Formula: C18H20N2O
Molecular Weight: 280.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C#CC=CCNc1cccc2[nH]c(=O)ccc12
Standard InChI: InChI=1S/C18H20N2O/c1-18(2,3)12-5-4-6-13-19-15-8-7-9-16-14(15)10-11-17(21)20-16/h4,6-11,19H,13H2,1-3H3,(H,20,21)
Standard InChI Key: OPHRECNPXCYSKT-UHFFFAOYSA-N
Associated Targets(non-human)
Chitin synthase 1 112 Activities
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 280.37 | Molecular Weight (Monoisotopic): 280.1576 | AlogP: 3.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: 3.69 | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: 0.13 |
References
| 1. Liu W,Yuan L,Wang S. (2020) Recent Progress in the Discovery of Antifungal Agents Targeting the Cell Wall., 63 (21.0): [PMID:32692166] [10.1021/acs.jmedchem.0c00748] |
Source
Source(1):