3-chloro-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl]quinoxalin-2-amine

ID: ALA4558242

PubChem CID: 118656811

Max Phase: Preclinical

Molecular Formula: C14H9ClF5N3S

Molecular Weight: 381.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FS(F)(F)(F)(F)c1ccc(Nc2nc3ccccc3nc2Cl)cc1

Standard InChI:  InChI=1S/C14H9ClF5N3S/c15-13-14(23-12-4-2-1-3-11(12)22-13)21-9-5-7-10(8-6-9)24(16,17,18,19)20/h1-8H,(H,21,23)

Standard InChI Key:  CRXACDPFEZFMRF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   27.7723  -15.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6296  -15.4784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.1999  -13.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0587  -14.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7705  -13.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1976  -15.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0575  -15.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6330  -13.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9175  -14.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4859  -14.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4847  -15.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9163  -15.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6349  -13.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3449  -12.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3473  -11.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6400  -11.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9290  -11.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9301  -12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6409  -10.5613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.3490  -10.1535    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.9336  -10.1519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.6364   -9.7403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.3463  -10.9660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.9307  -10.9619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  6 12  2  0
 12  9  1  0
 10 11  1  0
 12  2  1  0
 10  5  2  0
  7  1  1  0
  5  4  1  0
  1 11  2  0
 11  6  1  0
  9  3  2  0
  4  7  2  0
 10  3  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 19 23  1  0
 19 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558242

   ---

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: 381.76

Molecular Weight (Monoisotopic): 381.0126

AlogP: 6.68

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.56

CX Basic pKa: ┄

CX LogP: 5.94

CX LogD: 5.94

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -1.01

References

1.  (2017)  Aryl amine substituted quinoxaline used as anticancer drugs, 

Source

Source(1):

• Patent Bioactivity Data