| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4462376
Max Phase: Preclinical
Molecular Formula: C21H16ClF2N5O3
Molecular Weight: 459.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCC(O)(Cn1cncn1)c1ccc(F)cc1F)c1cc2ccc(Cl)cc2[nH]c1=O
Standard InChI: InChI=1S/C21H16ClF2N5O3/c22-13-2-1-12-5-15(20(31)28-18(12)6-13)19(30)26-8-21(32,9-29-11-25-10-27-29)16-4-3-14(23)7-17(16)24/h1-7,10-11,32H,8-9H2,(H,26,30)(H,28,31)
Standard InChI Key: IMYFQEKBSJCZJQ-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: 459.84 | Molecular Weight (Monoisotopic): 459.0910 | AlogP: 2.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: 2.26 | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -1.52 |
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):