3-(4-(3-fulorophenyl)phenyl)-1-(pyrrolidin-1-yl)propan-1-one

ID: ALA4474041

PubChem CID: 155536576

Max Phase: Preclinical

Molecular Formula: C19H20FNO

Molecular Weight: 297.37

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccc(-c2cccc(F)c2)cc1)N1CCCC1

Standard InChI:  InChI=1S/C19H20FNO/c20-18-5-3-4-17(14-18)16-9-6-15(7-10-16)8-11-19(22)21-12-1-2-13-21/h3-7,9-10,14H,1-2,8,11-13H2

Standard InChI Key:  NFOGOSDSYZEKLW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.4985   -9.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7908   -8.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0830   -9.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3753   -8.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6676   -9.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3753   -7.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9177   -8.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3708   -9.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7795  -10.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5787   -9.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4955   -9.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2024  -10.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9110   -9.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9084   -9.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2010   -8.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6182  -10.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6180  -11.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3254  -11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0335  -11.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0298  -10.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3218   -9.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3261  -12.4478    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 16  1  0
 18 22  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4474041

    ---

Associated Targets(non-human)

Naaa N-acylethanolamine-hydrolyzing acid amidase (372 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 297.37Molecular Weight (Monoisotopic): 297.1529AlogP: 4.05#Rotatable Bonds: 4
Polar Surface Area: 20.31Molecular Species: NEUTRALHBA: 1HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.89CX LogD: 3.89
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.83Np Likeness Score: -1.16

References

1. Zhou P, Xiang L, Zhao D, Ren J, Qiu Y, Li Y..  (2019)  Synthesis, biological evaluation, and structure activity relationship (SAR) study of pyrrolidine amide derivatives as N-acylethanolamine acid amidase (NAAA) inhibitors.,  10  (2): [PMID:30931090] [10.1039/C8MD00432C]

Source