4-(3-(Dimethylamino)propoxy)-N-(2-(2,6-dimethylphenoxy)phenyl)benzamide

ID: ALA4764424

PubChem CID: 162661812

Max Phase: Preclinical

Molecular Formula: C26H30N2O3

Molecular Weight: 418.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1Oc1ccccc1NC(=O)c1ccc(OCCCN(C)C)cc1

Standard InChI:  InChI=1S/C26H30N2O3/c1-19-9-7-10-20(2)25(19)31-24-12-6-5-11-23(24)27-26(29)21-13-15-22(16-14-21)30-18-8-17-28(3)4/h5-7,9-16H,8,17-18H2,1-4H3,(H,27,29)

Standard InChI Key:  RLLRJXUBOWTNGF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   22.7025  -25.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7013  -25.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4094  -26.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1190  -25.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1162  -25.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4076  -24.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8274  -26.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5344  -25.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2428  -26.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9499  -25.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6582  -26.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947  -24.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9945  -23.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2871  -25.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5792  -24.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5827  -23.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8757  -23.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1671  -23.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1699  -24.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8775  -25.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8807  -25.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1747  -26.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4685  -25.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7629  -26.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7657  -27.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800  -27.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1827  -27.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6595  -27.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3653  -25.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8940  -27.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666  -25.0990    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
  9 10  1  0
 10 11  1  0
  1 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 11 28  1  0
 11 29  1  0
 27 30  1  0
 23 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764424

   ---

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: 418.54

Molecular Weight (Monoisotopic): 418.2256

AlogP: 5.68

#Rotatable Bonds: 9

Polar Surface Area: 50.80

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 5.51

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.18

References

1. Cardoso FC,Marliac MA,Geoffroy C,Schmit M,Bispat A,Lewis RJ,Tuck KL,Duggan PJ.  (2020)  The neuronal calcium ion channel activity of constrained analogues of MONIRO-1.,  28  (18): [PMID:32828422] [10.1016/j.bmc.2020.115655]

Source

Source(1):

• Scientific Literature