Standard InChI: InChI=1S/C25H28F2N4O3/c1-17-3-5-21(18(2)11-17)24(32)34-20-7-9-30(10-8-20)13-25(33,14-31-16-28-15-29-31)22-6-4-19(26)12-23(22)27/h3-6,11-12,15-16,20,33H,7-10,13-14H2,1-2H3
Standard InChI Key: HREDHPFUCUWTCB-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: 470.52
Molecular Weight (Monoisotopic): 470.2129
AlogP: 3.38
#Rotatable Bonds: 7
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: 7.84
CX LogP: 3.88
CX LogD: 3.30
Aromatic Rings: 3
Heavy Atoms: 34
QED Weighted: 0.53
Np Likeness Score: -0.97
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]
