Standard InChI: InChI=1S/C23H26BrN3O3/c1-15-19(14-22(28)25-11-12-26(2)3)20-13-18(30-4)9-10-21(20)27(15)23(29)16-5-7-17(24)8-6-16/h5-10,13H,11-12,14H2,1-4H3,(H,25,28)
Standard InChI Key: VXDZDBJAZAHBLQ-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H292 733 Activities
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SK-BR-3 5175 Activities
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MCF7 126967 Activities
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NCI-H522 44358 Activities
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HT-29 80576 Activities
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IMR-90 216 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: 472.38
Molecular Weight (Monoisotopic): 471.1158
AlogP: 3.63
#Rotatable Bonds: 7
Polar Surface Area: 63.57
Molecular Species: BASE
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 8.51
CX LogP: 3.13
CX LogD: 1.99
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.57
Np Likeness Score: -1.19
References
1.Chennamaneni S, Zhong B, Lama R, Su B.. (2012) COX inhibitors Indomethacin and Sulindac derivatives as antiproliferative agents: synthesis, biological evaluation, and mechanism investigation., 56 [PMID:22940705][10.1016/j.ejmech.2012.08.005]
