Standard InChI: InChI=1S/C17H22N2O2/c1-3-4-8-14-16-12(10-15(18-14)17(20)21-2)11-7-5-6-9-13(11)19-16/h5-7,9,14-15,18-19H,3-4,8,10H2,1-2H3/t14-,15-/m0/s1
Standard InChI Key: GPBNJTMIVFODFK-GJZGRUSLSA-N
Associated Targets(non-human)
Candida parapsilosis 8521 Activities
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Candida tropicalis 8381 Activities
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Pichia kudriavzevii 7448 Activities
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Candida albicans 78123 Activities
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Nakaseomyces glabratus 9108 Activities
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Kluyveromyces marxianus 909 Activities
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Cryptococcus neoformans 21258 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: 286.38
Molecular Weight (Monoisotopic): 286.1681
AlogP: 3.09
#Rotatable Bonds: 4
Polar Surface Area: 54.12
Molecular Species: NEUTRAL
HBA: 3
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 5.50
CX LogP: 3.25
CX LogD: 3.25
Aromatic Rings: 2
Heavy Atoms: 21
QED Weighted: 0.85
Np Likeness Score: 0.62
References
1.Singh R, Jaisingh A, Maurya IK, Salunke DB.. (2020) Design, synthesis and bio-evaluation of C-1 alkylated tetrahydro-β-carboline derivatives as novel antifungal lead compounds., 30 (3):[PMID:31870647][10.1016/j.bmcl.2019.126869]
