Standard InChI: InChI=1S/C28H34F2N4O3/c1-2-3-4-5-21-6-8-22(9-7-21)27(35)37-24-12-14-33(15-13-24)17-28(36,18-34-20-31-19-32-34)25-11-10-23(29)16-26(25)30/h6-11,16,19-20,24,36H,2-5,12-15,17-18H2,1H3
Standard InChI Key: NCQIBJVXCKQKIW-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: 512.60
Molecular Weight (Monoisotopic): 512.2599
AlogP: 4.50
#Rotatable Bonds: 11
Polar Surface Area: 80.48
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.85
CX Basic pKa: 7.83
CX LogP: 5.14
CX LogD: 4.57
Aromatic Rings: 3
Heavy Atoms: 37
QED Weighted: 0.30
Np Likeness Score: -0.57
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]
