SID17433724

ID: ALA1596719

PubChem CID: 2212375

Max Phase: Preclinical

Molecular Formula: C13H10FNOS

Molecular Weight: 247.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/Nc1ccccc1F)c1cccs1

Standard InChI:  InChI=1S/C13H10FNOS/c14-10-4-1-2-5-11(10)15-8-7-12(16)13-6-3-9-17-13/h1-9,15H/b8-7+

Standard InChI Key:  JXUWWEKQHKACJG-BQYQJAHWSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.5025   -4.6069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -0.8220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -2.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -1.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -3.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -4.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -5.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -5.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1 14  1  0
  2  8  1  0
  3  6  2  0
  4  7  1  0
  4 12  1  0
  5  6  1  0
  5  9  2  0
  6 10  1  0
  7  8  1  0
  7 11  2  0
  8 13  2  0
  9 15  1  0
 10 12  2  0
 11 16  1  0
 13 17  1  0
 14 15  2  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1596719

   CID 2212375

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: 247.29

Molecular Weight (Monoisotopic): 247.0467

AlogP: 3.70

#Rotatable Bonds: 4

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: -2.05

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays