Standard InChI: InChI=1S/C17H12F2O/c18-16-7-3-1-5-13(16)9-11-15(20)12-10-14-6-2-4-8-17(14)19/h1-12H/b11-9+,12-10+
Standard InChI Key: ATKITYYWFUDIDD-WGDLNXRISA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
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RPMI-7951 420 Activities
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HUVEC 11049 Activities
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A549 127892 Activities
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NCI-H460 60772 Activities
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Associated Targets(non-human)
SVR 53 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
Drug Indications
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Properties
Molecular Weight: 270.28
Molecular Weight (Monoisotopic): 270.0856
AlogP: 4.26
#Rotatable Bonds: 4
Polar Surface Area: 17.07
Molecular Species:
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: 5.11
CX LogD: 5.11
Aromatic Rings: 2
Heavy Atoms: 20
QED Weighted: 0.76
Np Likeness Score: -0.44
References
1.Moreira J, Saraiva L, Pinto MM, Cidade H.. (2020) Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies., 192 [PMID:32172081][10.1016/j.ejmech.2020.112177]
