Standard InChI: InChI=1S/C23H23F2N5O5/c24-17-3-6-20(21(25)11-17)23(32,13-29-15-26-14-27-29)12-28-9-7-19(8-10-28)35-22(31)16-1-4-18(5-2-16)30(33)34/h1-6,11,14-15,19,32H,7-10,12-13H2
Standard InChI Key: NAIMPAKZVKLBOQ-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: 487.46
Molecular Weight (Monoisotopic): 487.1667
AlogP: 2.67
#Rotatable Bonds: 8
Polar Surface Area: 123.62
Molecular Species: NEUTRAL
HBA: 9
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 10
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.85
CX Basic pKa: 7.80
CX LogP: 2.79
CX LogD: 2.25
Aromatic Rings: 3
Heavy Atoms: 35
QED Weighted: 0.29
Np Likeness Score: -0.99
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]
