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

ID: ALA4740547

PubChem CID: 162644998

Max Phase: Preclinical

Molecular Formula: C24H25FN2O3

Molecular Weight: 408.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCOc1ccc(C(=O)Nc2ccccc2Oc2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C24H25FN2O3/c1-27(2)16-5-17-29-20-12-8-18(9-13-20)24(28)26-22-6-3-4-7-23(22)30-21-14-10-19(25)11-15-21/h3-4,6-15H,5,16-17H2,1-2H3,(H,26,28)

Standard InChI Key:  WACSPZUQGDMPGQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   37.3871  -12.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3860  -13.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0940  -14.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8037  -13.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8009  -12.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0923  -12.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5121  -14.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2191  -13.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9275  -14.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6345  -13.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3429  -14.1774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6793  -12.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6791  -11.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9717  -12.9557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2639  -12.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2674  -11.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5604  -11.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8518  -11.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8546  -12.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5622  -12.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5654  -13.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8593  -14.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1532  -13.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4476  -14.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4504  -15.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1647  -15.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8674  -14.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3442  -14.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0500  -13.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7449  -15.4191    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
  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
 25 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740547

   ---

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: 408.47

Molecular Weight (Monoisotopic): 408.1849

AlogP: 5.20

#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: 4.63

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.43

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