N-benzyl-3-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)benzamide

ID: ALA4861940

PubChem CID: 155154007

Max Phase: Preclinical

Molecular Formula: C22H17ClF3NO2

Molecular Weight: 419.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccccc1)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1

Standard InChI:  InChI=1S/C22H17ClF3NO2/c23-19-12-18(22(24,25)26)9-10-20(19)29-14-16-7-4-8-17(11-16)21(28)27-13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,27,28)

Standard InChI Key:  LESMBUJYQBPRGA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.4023  -30.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119  -30.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1091  -29.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5245  -29.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2244  -28.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136  -27.9938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3470  -27.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9874  -28.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800  -29.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721  -29.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645  -29.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572  -29.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501  -29.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1627  -30.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669  -30.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861940

   ---

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: 419.83

Molecular Weight (Monoisotopic): 419.0900

AlogP: 5.87

#Rotatable Bonds: 6

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.82

CX LogD: 5.82

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.51

References

1.  (2020)  Modulators of mas-related g-protein receptor x4 and related products and methods, 

Source

Source(1):

• Patent Bioactivity Data