2-((3,5-Dimethylphenyl)(4-(benzyloxy)benzyl)amino)-N,N-diethylacetamide

ID: ALA4759879

PubChem CID: 162658804

Max Phase: Preclinical

Molecular Formula: C28H34N2O2

Molecular Weight: 430.59

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)CN(Cc1ccc(OCc2ccccc2)cc1)c1cc(C)cc(C)c1

Standard InChI:  InChI=1S/C28H34N2O2/c1-5-29(6-2)28(31)20-30(26-17-22(3)16-23(4)18-26)19-24-12-14-27(15-13-24)32-21-25-10-8-7-9-11-25/h7-18H,5-6,19-21H2,1-4H3

Standard InChI Key:  APPVBAPTWOOGLM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   25.5461  -20.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5450  -21.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2572  -22.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9709  -21.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9681  -20.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2554  -20.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6834  -22.0319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6847  -22.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9735  -23.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3946  -21.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1071  -22.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2641  -22.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5534  -23.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5542  -24.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2717  -24.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9795  -24.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8328  -22.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2529  -19.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1084  -22.8510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8142  -21.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3972  -23.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3985  -24.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8167  -23.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8180  -24.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8436  -24.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1306  -24.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4240  -24.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7146  -24.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0044  -24.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0064  -25.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7244  -25.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4316  -25.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
  2 17  1  0
  6 18  1  0
 11 19  1  0
 11 20  2  0
 19 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4759879

    ---

Associated Targets(Human)

TSPO Tchem Translocator protein (484 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 430.59Molecular Weight (Monoisotopic): 430.2620AlogP: 5.76#Rotatable Bonds: 10
Polar Surface Area: 32.78Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 6.23CX LogD: 6.23
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.41Np Likeness Score: -1.15

References

1. Vo, Sophie V., Banister, Samuel D., Freelander, Isaac, Werry, Eryn L., Reekie, Tristan A., Ittner, Lars M., Kassiou, Michael.  (2020)  Reversing binding sensitivity to A147T translocator protein,  11  (4): [PMID:33479652] [10.1039/c9md00580c]

Source