| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289621
Max Phase: Preclinical
Molecular Formula: C24H23F3N4O3
Molecular Weight: 472.47
Associated Items:
Representations
Canonical SMILES: COCc1ncnc(NC(C)CC#Cc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1OC
Standard InChI: InChI=1S/C24H23F3N4O3/c1-16(31-23-22(33-3)20(14-32-2)29-15-30-23)5-4-6-17-7-10-19(11-8-17)34-21-12-9-18(13-28-21)24(25,26)27/h7-13,15-16H,5,14H2,1-3H3,(H,29,30,31)
Standard InChI Key: ORODXUKIERSXLF-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: 472.47 | Molecular Weight (Monoisotopic): 472.1722 | AlogP: 5.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 78.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.79 | CX LogP: 4.58 | CX LogD: 4.57 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -1.12 |
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):