1-(2-aminophenyl)-3-(3-fluorophenyl)prop-2-en-1-one

ID: ALA4570954

PubChem CID: 155562698

Max Phase: Preclinical

Molecular Formula: C15H12FNO

Molecular Weight: 241.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccccc1C(=O)/C=C/c1cccc(F)c1

Standard InChI:  InChI=1S/C15H12FNO/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10H,17H2/b9-8+

Standard InChI Key:  GKIODZVSUDCEMJ-CMDGGOBGSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   15.4427   -7.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4415   -8.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1496   -8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8592   -8.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564   -7.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1478   -7.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5626   -7.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2718   -7.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595   -6.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9780   -7.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6872   -7.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6872   -8.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3956   -8.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1028   -8.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0970   -7.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3881   -7.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5676   -8.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8017   -7.0314    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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  4 17  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4570954

   ---

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: 241.26

Molecular Weight (Monoisotopic): 241.0903

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 43.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.51

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.51

Np Likeness Score: -0.58

References

1. Jin YS..  (2019)  Recent advances in natural antifungal flavonoids and their derivatives.,  29  (19): [PMID:31427220] [10.1016/j.bmcl.2019.07.048]

Source

Source(1):

• Scientific Literature