Standard InChI: InChI=1S/C24H26F2N4O4/c1-33-20-4-2-3-17(11-20)23(31)34-19-7-9-29(10-8-19)13-24(32,14-30-16-27-15-28-30)21-6-5-18(25)12-22(21)26/h2-6,11-12,15-16,19,32H,7-10,13-14H2,1H3
Standard InChI Key: SRRQEGZACSJFQI-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: 472.49
Molecular Weight (Monoisotopic): 472.1922
AlogP: 2.77
#Rotatable Bonds: 8
Polar Surface Area: 89.71
Molecular Species: NEUTRAL
HBA: 8
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.85
CX Basic pKa: 7.82
CX LogP: 2.69
CX LogD: 2.13
Aromatic Rings: 3
Heavy Atoms: 34
QED Weighted: 0.50
Np Likeness Score: -0.85
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]
