| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4476803
Max Phase: Preclinical
Molecular Formula: C22H19F2N5O4
Molecular Weight: 455.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(C(=O)NCC(O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)[nH]c2c1
Standard InChI: InChI=1S/C22H19F2N5O4/c1-33-15-4-2-13-6-16(21(31)28-19(13)8-15)20(30)26-9-22(32,10-29-12-25-11-27-29)17-5-3-14(23)7-18(17)24/h2-8,11-12,32H,9-10H2,1H3,(H,26,30)(H,28,31)
Standard InChI Key: MUUFXBSYBDFIDF-UHFFFAOYSA-N
Associated Targets(non-human)
Candida dubliniensis 570 Activities
Meyerozyma guilliermondii 575 Activities
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Candida parapsilosis 8521 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Nakaseomyces glabratus 9108 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 455.42 | Molecular Weight (Monoisotopic): 455.1405 | AlogP: 1.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 122.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.23 | CX Basic pKa: 2.26 | CX LogP: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -1.26 |
References
| 1. Elias R, Benhamou RI, Jaber QZ, Dorot O, Zada SL, Oved K, Pichinuk E, Fridman M.. (2019) Antifungal activity, mode of action variability, and subcellular distribution of coumarin-based antifungal azoles., 179 [PMID:31288127] [10.1016/j.ejmech.2019.07.003] |
Source
Source(1):