Standard InChI: InChI=1S/C15H11ClO/c16-14-9-5-4-6-12(14)10-11-15(17)13-7-2-1-3-8-13/h1-11H/b11-10+
Standard InChI Key: IGSYOTSSTZUGIA-ZHACJKMWSA-N
Associated Targets(Human)
ATP-binding cassette sub-family G member 2 4927 Activities
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P-glycoprotein 1 14716 Activities
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Multidrug resistance-associated protein 1 2587 Activities
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Associated Targets(non-human)
Entamoeba histolytica 2676 Activities
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Cyclooxygenase 970 Activities
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Arachidonate 5-lipoxygenase 2865 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: 242.71
Molecular Weight (Monoisotopic): 242.0498
AlogP: 4.24
#Rotatable Bonds: 3
Polar Surface Area: 17.07
Molecular Species: NEUTRAL
HBA: 1
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 1
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 4.49
CX LogD: 4.49
Aromatic Rings: 2
Heavy Atoms: 17
QED Weighted: 0.58
Np Likeness Score: -0.73
References
1.Budakoti A, Bhat AR, Azam A.. (2009) Synthesis of new 2-(5-substituted-3-phenyl-2-pyrazolinyl)-1,3-thiazolino[5,4-b]quinoxaline derivatives and evaluation of their antiamoebic activity., 44 (3):[PMID:18378360][10.1016/j.ejmech.2008.02.002]
2.Juvale K, Pape VF, Wiese M.. (2012) Investigation of chalcones and benzochalcones as inhibitors of breast cancer resistance protein., 20 (1):[PMID:22112540][10.1016/j.bmc.2011.10.074]
3.Sharma MC. (2013) Molecular modeling studies of substituted 3,4-dihydroxychalcone derivatives as 5-lipoxygenase and cyclooxygenase inhibitors, [10.1007/s00044-013-0745-7]
