Standard InChI: InChI=1S/C21H18F5NO2/c22-19(23)10-8-13(9-11-19)20(12-4-6-14(28)7-5-12)15-2-1-3-16(21(24,25)26)17(15)27-18(20)29/h1-7,13,28H,8-11H2,(H,27,29)/t20-/m0/s1
Standard InChI Key: QANUARHUGRNNRY-FQEVSTJZSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
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T47D 39041 Activities
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MCF7 126967 Activities
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MDA-MB-436 532 Activities
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HCT-116 91556 Activities
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HT-29 80576 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
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Properties
Molecular Weight: 411.37
Molecular Weight (Monoisotopic): 411.1258
AlogP: 5.47
#Rotatable Bonds: 2
Polar Surface Area: 49.33
Molecular Species: NEUTRAL
HBA: 2
HBD: 2
#RO5 Violations: 1
HBA (Lipinski): 3
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.48
CX Basic pKa:
CX LogP: 4.97
CX LogD: 4.96
Aromatic Rings: 2
Heavy Atoms: 29
QED Weighted: 0.64
Np Likeness Score: 0.11
References
1.Boudreau MW, Mulligan MP, Shapiro DJ, Fan TM, Hergenrother PJ.. (2022) Activators of the Anticipatory Unfolded Protein Response with Enhanced Selectivity for Estrogen Receptor Positive Breast Cancer., 65 (5.0):[PMID:35080871][10.1021/acs.jmedchem.1c01730]
