2-{4-[(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-hydroxy-methyl]-phenyl}-1H-benzoimidazole-5-carboxylic acid amide

ID: ALA3982061

PubChem CID: 11406947

Max Phase: Preclinical

Molecular Formula: C23H19N3O4

Molecular Weight: 401.42

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc2[nH]c(-c3ccc(C(O)c4ccc5c(c4)OCCO5)cc3)nc2c1

Standard InChI:  InChI=1S/C23H19N3O4/c24-22(28)16-5-7-17-18(11-16)26-23(25-17)14-3-1-13(2-4-14)21(27)15-6-8-19-20(12-15)30-10-9-29-19/h1-8,11-12,21,27H,9-10H2,(H2,24,28)(H,25,26)

Standard InChI Key:  UDCVLECGXYODNM-UHFFFAOYSA-N

Molfile:  

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   17.8220   -7.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0572   -9.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6567  -10.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0779  -10.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9014  -10.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3019  -10.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8789   -9.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Associated Targets(Human)

CHEK2 Tchem Serine/threonine-protein kinase Chk2 (4015 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: 401.42Molecular Weight (Monoisotopic): 401.1376AlogP: 3.18#Rotatable Bonds: 4
Polar Surface Area: 110.46Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 11.03CX Basic pKa: 4.35CX LogP: 2.66CX LogD: 2.66
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.49Np Likeness Score: -0.75

References

1.  (2007)  2-phenyl-benzimidazol and 2-phenyl-imidazo-4,5]-pyridine derivatives as checkpoint kinase CDS1 (CHK2) inhibitors for the treatment of cancer, 

Source