N-(3,4,5-Trichlorophenyl)-2,4,6-trimethylaniline

ID: ALA3808484

PubChem CID: 127044710

Max Phase: Preclinical

Molecular Formula: C15H14Cl3N

Molecular Weight: 314.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(Nc2cc(Cl)c(Cl)c(Cl)c2)c(C)c1

Standard InChI:  InChI=1S/C15H14Cl3N/c1-8-4-9(2)15(10(3)5-8)19-11-6-12(16)14(18)13(17)7-11/h4-7,19H,1-3H3

Standard InChI Key:  GKCGPBLQIMRDDL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   -3.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863   -5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -5.8459    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -7.2040    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235   -5.8621    0.0000 Cl  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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  0
  6 15  1  0
  2 16  1  0
 12 17  1  0
 11 18  1  0
 10 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3808484

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 314.64

Molecular Weight (Monoisotopic): 313.0192

AlogP: 6.32

#Rotatable Bonds: 2

Polar Surface Area: 12.03

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.14

CX LogP: 6.77

CX LogD: 6.77

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.64

Np Likeness Score: -1.07

References

1. Wild CT, Zhu Y, Na Y, Mei F, Ynalvez MA, Chen H, Cheng X, Zhou J..  (2016)  Functionalized N,N-Diphenylamines as Potent and Selective EPAC2 Inhibitors.,  7  (5): [PMID:27190593] [10.1021/acsmedchemlett.5b00477]

Source

Source(1):

• Scientific Literature