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1-{1-[4-(3-Phenyl-quinolin-2-yl)-benzyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one

ID: ALA359864

PubChem CID: 21103107

Max Phase: Preclinical

Molecular Formula: C34H30N4O

Molecular Weight: 510.64

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Oc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C34H30N4O/c39-34-36-31-12-6-7-13-32(31)38(34)28-18-20-37(21-19-28)23-24-14-16-26(17-15-24)33-29(25-8-2-1-3-9-25)22-27-10-4-5-11-30(27)35-33/h1-17,22,28H,18-21,23H2,(H,36,39)

Standard InChI Key:  YYFLDZZDOUDZQM-UHFFFAOYSA-N

Molfile:  

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    3.3042    0.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    0.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    1.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    1.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4417    1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9750   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  5  2  0
  5 14  1  0
  6  5  1  0
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 39 37  2  0
M  END

Associated Targets(Human)

AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AKT2 Tchem Serine/threonine-protein kinase AKT2 (4301 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

Calculated Properties

Molecular Weight: 510.64Molecular Weight (Monoisotopic): 510.2420AlogP: 7.46#Rotatable Bonds: 5
Polar Surface Area: 54.18Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.66CX Basic pKa: 8.76CX LogP: 7.45CX LogD: 6.08
Aromatic Rings: 6Heavy Atoms: 39QED Weighted: 0.26Np Likeness Score: -0.90

References

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