Standard InChI: InChI=1S/C10H10ClN3S2/c11-8-3-1-7(2-4-8)5-15-6-9-13-14-10(12)16-9/h1-4H,5-6H2,(H2,12,14)
Standard InChI Key: VSAFAOOUMDSKCS-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Geminin 128009 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Penicillium digitatum 260 Activities
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Cytochrome P450 14alpha-demethylase 59 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
Drug Indications
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Properties
Molecular Weight: 271.80
Molecular Weight (Monoisotopic): 271.0005
AlogP: 3.21
#Rotatable Bonds: 4
Polar Surface Area: 51.80
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 3
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 0.32
CX LogP: 2.56
CX LogD: 2.56
Aromatic Rings: 2
Heavy Atoms: 16
QED Weighted: 0.93
Np Likeness Score: -2.15
References
1.PubChem BioAssay data set,
2.Zhang J, Zhao L, Zhang J, Han R, Li S, Yuan Y, Wan J, Xiao W, Liu D.. (2010) Optimised expression and spectral analysis of the target enzyme CYP51 from Penicillium digitatum with possible new DMI fungicides., 66 (12):[PMID:20824690][10.1002/ps.2021]
