Standard InChI: InChI=1S/C22H20N6O5S2/c1-14(29)24-15-9-11-17(12-10-15)35(32,33)28-22-21(26-19-7-2-3-8-20(19)27-22)25-16-5-4-6-18(13-16)34(23,30)31/h2-13H,1H3,(H,24,29)(H,25,26)(H,27,28)(H2,23,30,31)
Low-density lipoprotein receptor-related protein 6 38 Activities
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Low-density lipoprotein receptor-related protein 5 5 Activities
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Associated Targets(non-human)
Luciferin 4-monooxygenase 66902 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
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Properties
Molecular Weight: 512.57
Molecular Weight (Monoisotopic): 512.0937
AlogP: 2.78
#Rotatable Bonds: 7
Polar Surface Area: 173.24
Molecular Species: ACID
HBA: 8
HBD: 4
#RO5 Violations: 1
HBA (Lipinski): 11
HBD (Lipinski): 5
#RO5 Violations (Lipinski): 2
CX Acidic pKa: 6.11
CX Basic pKa:
CX LogP: 2.26
CX LogD: 1.46
Aromatic Rings: 4
Heavy Atoms: 35
QED Weighted: 0.29
Np Likeness Score: -1.67
References
1.PubChem BioAssay data set,
2.Choi J, Lee K, Kang M, Lim SK, Tai No K.. (2018) In silico discovery of quinoxaline derivatives as novel LRP5/6-sclerostin interaction inhibitors., 28 (6):[PMID:29486968][10.1016/j.bmcl.2018.01.050]
