| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279514
Max Phase: Preclinical
Molecular Formula: C19H17ClN2O
Molecular Weight: 324.81
Associated Items:
Representations
Canonical SMILES: Clc1cc2c(c3ncccc13)OCN(CCc1ccccc1)C2
Standard InChI: InChI=1S/C19H17ClN2O/c20-17-11-15-12-22(10-8-14-5-2-1-3-6-14)13-23-19(15)18-16(17)7-4-9-21-18/h1-7,9,11H,8,10,12-13H2
Standard InChI Key: ZYGKVGCVMPUZOC-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
[Candida] auris 300 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: | 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: 324.81 | Molecular Weight (Monoisotopic): 324.1029 | AlogP: 4.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 25.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.09 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.25 |
References
| 1. Winter C, Siepe I, Wise A, Dorali A, Barrett AGM, Witschel M.. (2023) Agrochemical Lessons for Infectious Disease Research: New Resistance Breaking Antifungal Hits against Candida auris., 14 (2.0): [PMID:36793433] [10.1021/acsmedchemlett.2c00497] |
Source
Source(1):