N-(4-fluorophenethyl)-2-(4-phenoxyphenyl)acetamide

ID: ALA4531314

PubChem CID: 155546182

Max Phase: Preclinical

Molecular Formula: C22H20FNO2

Molecular Weight: 349.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(Oc2ccccc2)cc1)NCCc1ccc(F)cc1

Standard InChI:  InChI=1S/C22H20FNO2/c23-19-10-6-17(7-11-19)14-15-24-22(25)16-18-8-12-21(13-9-18)26-20-4-2-1-3-5-20/h1-13H,14-16H2,(H,24,25)

Standard InChI Key:  CEHULZSTUQMLQM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.5851   -7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -8.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -9.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -8.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -7.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -7.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -7.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4143   -7.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140   -8.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -9.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -8.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8239   -7.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149   -7.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5394   -9.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2450   -8.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548   -9.1431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2408   -7.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6604   -8.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3702   -9.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0758   -8.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7829   -9.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4880   -8.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4843   -7.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7695   -7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673   -7.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1894   -7.4870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 20 21  2  0
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 23 24  1  0
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 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531314

   ---

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: 349.41

Molecular Weight (Monoisotopic): 349.1478

AlogP: 4.52

#Rotatable Bonds: 7

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -1.04

References

1. Hiesinger K, Schott A, Kramer JS, Blöcher R, Witt F, Wittmann SK, Steinhilber D, Pogoryelov D, Gerstmeier J, Werz O, Proschak E..  (2020)  Design of Dual Inhibitors of Soluble Epoxide Hydrolase and LTA4 Hydrolase.,  11  (3): [PMID:32184960] [10.1021/acsmedchemlett.9b00330]

Source

Source(1):

• Scientific Literature