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N-[3-(3-Fluoro-phenyl)-propyl]-propionamide

ID: ALA51551

PubChem CID: 10560358

Max Phase: Preclinical

Molecular Formula: C12H16FNO

Molecular Weight: 209.26

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC(=O)NCCCc1cccc(F)c1

Standard InChI:  InChI=1S/C12H16FNO/c1-2-12(15)14-8-4-6-10-5-3-7-11(13)9-10/h3,5,7,9H,2,4,6,8H2,1H3,(H,14,15)

Standard InChI Key:  CMYLALQQJAZNJI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.5917   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -0.5042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  7  2  0
  5  4  1  0
  6  5  1  0
  7 13  1  0
  8 12  2  0
  9  1  1  0
 10  3  1  0
 11  8  1  0
 12  7  1  0
 13 14  1  0
 14 10  1  0
 15  9  1  0
  5 11  2  0
M  END

Alternative Forms

Associated Targets(non-human)

Melatonin receptor (571 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Biocomponents

Calculated Properties

Molecular Weight: 209.26Molecular Weight (Monoisotopic): 209.1216AlogP: 2.28#Rotatable Bonds: 5
Polar Surface Area: 29.10Molecular Species: NEUTRALHBA: 1HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.49CX LogD: 2.49
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.74Np Likeness Score: -1.58

References

1. Garratt PJ, Travard S, Vonhoff S, Tsotinis A, Sugden D..  (1996)  Mapping the melatonin receptor. 4. Comparison of the binding affinities of a series of substituted phenylalkyl amides.,  39  (9): [PMID:8627603] [10.1021/jm9508189]
2. Mor M, Rivara S, Silva C, Bordi F, Plazzi PV, Spadoni G, Diamantini G, Balsamini C, Tarzia G, Fraschini F, Lucini V, Nonno R, Stankov BM..  (1998)  Melatonin receptor ligands: synthesis of new melatonin derivatives and comprehensive comparative molecular field analysis (CoMFA) study.,  41  (20): [PMID:9748358] [10.1021/jm9810093]

Source