| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287641
Max Phase: Preclinical
Molecular Formula: C14H16ClN3O
Molecular Weight: 277.75
Associated Items:
Representations
Canonical SMILES: CCCCCn1nc(-c2ccc(Cl)cc2)cnc1=O
Standard InChI: InChI=1S/C14H16ClN3O/c1-2-3-4-9-18-14(19)16-10-13(17-18)11-5-7-12(15)8-6-11/h5-8,10H,2-4,9H2,1H3
Standard InChI Key: GUXQINMYKZAMTP-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 |
|---|
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: 277.75 | Molecular Weight (Monoisotopic): 277.0982 | AlogP: 3.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -1.33 |
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):