4-(4-(2-aminoethoxy)-2-(trifluoromethyl)benzyl)aniline

ID: ALA4740833

PubChem CID: 162644680

Max Phase: Preclinical

Molecular Formula: C16H17F3N2O

Molecular Weight: 310.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCOc1ccc(Cc2ccc(N)cc2)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C16H17F3N2O/c17-16(18,19)15-10-14(22-8-7-20)6-3-12(15)9-11-1-4-13(21)5-2-11/h1-6,10H,7-9,20-21H2

Standard InChI Key:  YWPLEWGQWULTHY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   28.5961   -8.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5950   -8.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3030   -9.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0127   -8.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0099   -8.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3013   -7.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8870   -9.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7160   -7.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4253   -8.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4250   -8.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1334   -9.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8406   -8.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8349   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1259   -7.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5504   -9.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2560   -8.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9658   -9.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9726  -10.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1186   -6.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8226   -6.4878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.4072   -6.5005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.1140   -6.0835    0.0000 F   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
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740833

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 310.32

Molecular Weight (Monoisotopic): 310.1293

AlogP: 3.22

#Rotatable Bonds: 5

Polar Surface Area: 61.27

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.28

CX LogP: 3.16

CX LogD: 1.30

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -0.44

References

1. Runfola M,Sestito S,Bellusci L,La Pietra V,D'Amore VM,Kowalik MA,Chiellini G,Gul S,Perra A,Columbano A,Marinelli L,Novellino E,Rapposelli S.  (2020)  Design, synthesis and biological evaluation of novel TRβ selective agonists sustained by ADME-toxicity analysis.,  188  [PMID:31931337] [10.1016/j.ejmech.2019.112006]

Source

Source(1):

• Scientific Literature