| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4563030
Max Phase: Preclinical
Molecular Formula: C21H16F2N4O4
Molecular Weight: 426.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCC(O)(Cn1cncn1)c1ccc(F)cc1F)c1cc2ccccc2oc1=O
Standard InChI: InChI=1S/C21H16F2N4O4/c22-14-5-6-16(17(23)8-14)21(30,10-27-12-24-11-26-27)9-25-19(28)15-7-13-3-1-2-4-18(13)31-20(15)29/h1-8,11-12,30H,9-10H2,(H,25,28)
Standard InChI Key: MALQCZRDRGYYLG-UHFFFAOYSA-N
Associated Targets(non-human)
Candida dubliniensis 570 Activities
Meyerozyma guilliermondii 575 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida parapsilosis 8521 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nakaseomyces glabratus 9108 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans 78123 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: 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 |
|---|
Properties
| Molecular Weight: 426.38 | Molecular Weight (Monoisotopic): 426.1140 | AlogP: 1.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 2.26 | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.15 |
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):