Standard InChI: InChI=1S/C41H38FN3O9/c1-49-33-17-24(18-34(50-2)38(33)53-5)13-26-21-45(22-27(37(26)46)14-25-19-35(51-3)39(54-6)36(20-25)52-4)41(48)30-15-23(11-12-31(30)42)16-32-28-9-7-8-10-29(28)40(47)44-43-32/h7-15,17-20H,16,21-22H2,1-6H3,(H,44,47)/b26-13+,27-14+
Standard InChI Key: QYNAGEJZYJPUDU-BMNRKXRESA-N
Associated Targets(Human)
MX1 889 Activities
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HCC1937 423 Activities
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CAPAN-1 772 Activities
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MCF7 126967 Activities
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SK-BR-3 5175 Activities
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MDA-MB-231 73002 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 735.77
Molecular Weight (Monoisotopic): 735.2592
AlogP: 5.90
#Rotatable Bonds: 11
Polar Surface Area: 138.51
Molecular Species: NEUTRAL
HBA: 10
HBD: 1
#RO5 Violations: 2
HBA (Lipinski): 12
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.96
CX Basic pKa:
CX LogP: 5.26
CX LogD: 5.25
Aromatic Rings: 5
Heavy Atoms: 54
QED Weighted: 0.16
Np Likeness Score: -0.67
References
1.Lin S, Zhang L, Zhang X, Yu Z, Huang X, Xu J, Liu Y, Chen L, Wu L.. (2020) Synthesis of novel dual target inhibitors of PARP and HSP90 and their antitumor activities., 28 (9):[PMID:32222339][10.1016/j.bmc.2020.115434]
