| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286804
Max Phase: Preclinical
Molecular Formula: C16H17N5O
Molecular Weight: 295.35
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2ccccc2C)n(-c2nc(=O)cc(C)[nH]2)n1
Standard InChI: InChI=1S/C16H17N5O/c1-10-6-4-5-7-13(10)18-14-8-12(3)20-21(14)16-17-11(2)9-15(22)19-16/h4-9,18H,1-3H3,(H,17,19,22)
Standard InChI Key: XOKVJPRXMFFLFX-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 |
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Properties
| Molecular Weight: 295.35 | Molecular Weight (Monoisotopic): 295.1433 | AlogP: 2.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.04 | CX Basic pKa: 3.39 | CX LogP: 1.88 | CX LogD: 1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -2.24 |
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):