SID24794263

ID: ALA1575708

PubChem CID: 2196922

Max Phase: Preclinical

Molecular Formula: C13H9F2NO2

Molecular Weight: 249.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/Nc1ccc(F)cc1F)c1ccco1

Standard InChI:  InChI=1S/C13H9F2NO2/c14-9-3-4-11(10(15)8-9)16-6-5-12(17)13-2-1-7-18-13/h1-8,16H/b6-5+

Standard InChI Key:  KTEAKLUXZUBCOY-AATRIKPKSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.2638    3.2545    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    0.7795    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760    0.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    2.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    2.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507    2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  2  9  1  0
  3  8  1  0
  3 17  1  0
  4 11  2  0
  5  6  1  0
  5 15  1  0
  6  7  1  0
  6 12  2  0
  7 10  2  0
  8 11  1  0
  8 16  2  0
  9 10  1  0
  9 13  2  0
 11 14  1  0
 12 13  1  0
 14 15  2  0
 16 18  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1575708

   CID 2196922

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 249.22

Molecular Weight (Monoisotopic): 249.0601

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 42.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.67

Np Likeness Score: -1.81

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays