Standard InChI: InChI=1S/C24H17FN8/c25-15-7-11-17(12-8-15)28-24-31-22(18-13-26-33-23(18)32-24)27-16-9-5-14(6-10-16)21-29-19-3-1-2-4-20(19)30-21/h1-13H,(H,29,30)(H3,26,27,28,31,32,33)
Panel breast (Carcinoma cell lines) 123 Activities
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DNA topoisomerase II alpha 6317 Activities
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DNA topoisomerase I 7553 Activities
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Associated Targets(non-human)
Calf thymus DNA 4845 Activities
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Serum albumin 1163 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: 436.45
Molecular Weight (Monoisotopic): 436.1560
AlogP: 5.52
#Rotatable Bonds: 5
Polar Surface Area: 107.20
Molecular Species: NEUTRAL
HBA: 6
HBD: 4
#RO5 Violations: 1
HBA (Lipinski): 8
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.93
CX Basic pKa: 5.23
CX LogP: 5.35
CX LogD: 5.30
Aromatic Rings: 6
Heavy Atoms: 33
QED Weighted: 0.28
Np Likeness Score: -1.68
References
1.Singla P, Luxami V, Singh R, Tandon V, Paul K.. (2017) Novel pyrazolo[3,4-d]pyrimidine with 4-(1H-benzimidazol-2-yl)-phenylamine as broad spectrum anticancer agents: Synthesis, cell based assay, topoisomerase inhibition, DNA intercalation and bovine serum albumin studies., 126 [PMID:27744184][10.1016/j.ejmech.2016.09.093]
