2'-(4-Ethoxy-3-iodo-phenyl)-5-(4-methyl-piperazin-1-yl)-1H,1'H-[2,5']bibenzoimidazolyl

ID: ALA145063

PubChem CID: 10793308

Max Phase: Preclinical

Molecular Formula: C27H27IN6O

Molecular Weight: 578.46

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1I

Standard InChI:  InChI=1S/C27H27IN6O/c1-3-35-25-9-5-17(14-20(25)28)26-29-21-7-4-18(15-23(21)31-26)27-30-22-8-6-19(16-24(22)32-27)34-12-10-33(2)11-13-34/h4-9,14-16H,3,10-13H2,1-2H3,(H,29,31)(H,30,32)

Standard InChI Key:  UZLHHXZKHRNPOE-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

TOP2B Tclin DNA topoisomerase II beta (959 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 578.46Molecular Weight (Monoisotopic): 578.1291AlogP: 5.53#Rotatable Bonds: 5
Polar Surface Area: 73.07Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.25CX Basic pKa: 7.86CX LogP: 5.68CX LogD: 5.06
Aromatic Rings: 5Heavy Atoms: 35QED Weighted: 0.27Np Likeness Score: -1.07

References

1. Harapanhalli RS, McLaughlin LW, Howell RW, Rao DV, Adelstein SJ, Kassis AI..  (1996)  [125I/127I]iodoHoechst 33342: synthesis, DNA binding, and biodistribution.,  39  (24): [PMID:8941394] [10.1021/jm9602672]

Source