Standard InChI: InChI=1S/C23H17ClFN5O2/c24-23-26-11-14-12-30(8-7-19(14)27-23)22(32)17-9-13(5-6-18(17)25)10-20-15-3-1-2-4-16(15)21(31)29-28-20/h1-6,9,11H,7-8,10,12H2,(H,29,31)
Standard InChI Key: ADOJMDVGXCWYQC-UHFFFAOYSA-N
Associated Targets(Human)
HCC1937 423 Activities
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MDA-MB-468 9477 Activities
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MDA-MB-231 73002 Activities
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MCF7 126967 Activities
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MX1 889 Activities
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SK-BR-3 5175 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: 449.87
Molecular Weight (Monoisotopic): 449.1055
AlogP: 3.29
#Rotatable Bonds: 3
Polar Surface Area: 91.84
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.96
CX Basic pKa:
CX LogP: 2.89
CX LogD: 2.89
Aromatic Rings: 4
Heavy Atoms: 32
QED Weighted: 0.48
Np Likeness Score: -1.78
References
1.Lin S, Zhang X, Yu Z, Huang X, Xu J, Liu Y, Wu L.. (2022) Synthesis of novel dual target inhibitors of PARP and EGFR and their antitumor activities in triple negative breast cancers., 61 [PMID:35393219][10.1016/j.bmc.2022.116739]
