Standard InChI: InChI=1S/C22H20N8/c1-2-6-18-17(5-1)25-19(26-18)14-7-9-15(10-8-14)24-20-16-13-23-29-21(16)28-22(27-20)30-11-3-4-12-30/h1-2,5-10,13H,3-4,11-12H2,(H,25,26)(H2,23,24,27,28,29)
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: 396.46
Molecular Weight (Monoisotopic): 396.1811
AlogP: 4.24
#Rotatable Bonds: 4
Polar Surface Area: 98.41
Molecular Species: NEUTRAL
HBA: 6
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.94
CX Basic pKa: 5.30
CX LogP: 4.28
CX LogD: 4.23
Aromatic Rings: 5
Heavy Atoms: 30
QED Weighted: 0.42
Np Likeness Score: -1.74
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]
