Standard InChI: InChI=1S/C25H28F2N4O5/c1-34-22-6-3-17(11-23(22)35-2)24(32)36-19-7-9-30(10-8-19)13-25(33,14-31-16-28-15-29-31)20-5-4-18(26)12-21(20)27/h3-6,11-12,15-16,19,33H,7-10,13-14H2,1-2H3
Standard InChI Key: SOSCWGZBEFQZHM-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: 502.52
Molecular Weight (Monoisotopic): 502.2028
AlogP: 2.78
#Rotatable Bonds: 9
Polar Surface Area: 98.94
Molecular Species: NEUTRAL
HBA: 9
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 9
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.85
CX Basic pKa: 7.83
CX LogP: 2.53
CX LogD: 1.97
Aromatic Rings: 3
Heavy Atoms: 36
QED Weighted: 0.45
Np Likeness Score: -0.67
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]
