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ID: ALA4454268
Max Phase: Preclinical
Molecular Formula: C21H17F2N5O3
Molecular Weight: 425.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCC(O)(Cn1cncn1)c1ccc(F)cc1F)c1cc2ccccc2[nH]c1=O
Standard InChI: InChI=1S/C21H17F2N5O3/c22-14-5-6-16(17(23)8-14)21(31,10-28-12-24-11-26-28)9-25-19(29)15-7-13-3-1-2-4-18(13)27-20(15)30/h1-8,11-12,31H,9-10H2,(H,25,29)(H,27,30)
Standard InChI Key: HBOSKNYZZPMASY-UHFFFAOYSA-N
Associated Targets(non-human)
Candida dubliniensis 570 Activities
Meyerozyma guilliermondii 575 Activities
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Candida parapsilosis 8521 Activities
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Nakaseomyces glabratus 9108 Activities
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Candida albicans 78123 Activities
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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 |
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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: 425.40 | Molecular Weight (Monoisotopic): 425.1299 | AlogP: 1.72 | #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: 12.38 | CX Basic pKa: 2.26 | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -1.35 |
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):