Standard InChI: InChI=1S/C26H30F2N4O3/c1-2-3-19-4-6-20(7-5-19)25(33)35-22-10-12-31(13-11-22)15-26(34,16-32-18-29-17-30-32)23-9-8-21(27)14-24(23)28/h4-9,14,17-18,22,34H,2-3,10-13,15-16H2,1H3
Standard InChI Key: LPFVWGASCWZGDN-UHFFFAOYSA-N
Associated Targets(non-human)
Candida albicans 78123 Activities
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Candida tropicalis 8381 Activities
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Cryptococcus neoformans 21258 Activities
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Trichophyton rubrum 3646 Activities
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Candida parapsilosis 8521 Activities
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Fonsecaea compacta 222 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
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Properties
Molecular Weight: 484.55
Molecular Weight (Monoisotopic): 484.2286
AlogP: 3.72
#Rotatable Bonds: 9
Polar Surface Area: 80.48
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.85
CX Basic pKa: 7.83
CX LogP: 4.25
CX LogD: 3.68
Aromatic Rings: 3
Heavy Atoms: 35
QED Weighted: 0.47
Np Likeness Score: -0.70
References
1.Emami S, Ghobadi E, Saednia S, Hashemi SM.. (2019) Current advances of triazole alcohols derived from fluconazole: Design, in vitro and in silico studies., 170 [PMID:30897396][10.1016/j.ejmech.2019.03.020]
