Standard InChI: InChI=1S/C25H20N8/c1-2-6-16(7-3-1)14-26-25-31-23(19-15-27-33-24(19)32-25)28-18-12-10-17(11-13-18)22-29-20-8-4-5-9-21(20)30-22/h1-13,15H,14H2,(H,29,30)(H3,26,27,28,31,32,33)
Panel breast (Carcinoma cell lines) 123 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
DNA topoisomerase II alpha 6317 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
DNA topoisomerase I 7553 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Associated Targets(non-human)
Calf thymus DNA 4845 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Serum albumin 1163 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
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
Drug Indications
MESH ID
MESH Heading
EFO IDs
EFO Terms
Max Phase for Indication
References
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Properties
Molecular Weight: 432.49
Molecular Weight (Monoisotopic): 432.1811
AlogP: 5.25
#Rotatable Bonds: 6
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: 8.94
CX Basic pKa: 5.33
CX LogP: 4.96
CX LogD: 4.91
Aromatic Rings: 6
Heavy Atoms: 33
QED Weighted: 0.29
Np Likeness Score: -1.54
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]
