Standard InChI: InChI=1S/C6H4Br4O2/c7-3-2(11)1-6(12,4(3)8)5(9)10/h5,12H,1H2/t6-/m1/s1
Standard InChI Key: RXDRFVDKFXRBAH-ZCFIWIBFSA-N
Associated Targets(Human)
A549 127892 Activities
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HepG2 196354 Activities
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HT-29 80576 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Aliivibrio fischeri 131 Activities
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Acinetobacter baumannii 41033 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 Activities
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Aspergillus fumigatus 16427 Activities
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Candida albicans 78123 Activities
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Molecule Features
Natural Product: Yes
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: 427.71
Molecular Weight (Monoisotopic): 423.6945
AlogP: 2.81
#Rotatable Bonds: 1
Polar Surface Area: 37.30
Molecular Species: NEUTRAL
HBA: 2
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 2
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.05
CX Basic pKa:
CX LogP: 1.31
CX LogD: 1.31
Aromatic Rings: 0
Heavy Atoms: 12
QED Weighted: 0.65
Np Likeness Score: 1.89
References
1.Greff S, Zubia M, Genta-Jouve G, Massi L, Perez T, Thomas OP.. (2014) Mahorones, highly brominated cyclopentenones from the red alga Asparagopsis taxiformis., 77 (5):[PMID:24746270][10.1021/np401094h]
