3-Fluoro-N-(2-((4-(6-(3-fluorophenyl)imidazo[2,1-b]thiazol-5-yl)pyrimidin-2-yl)amino)ethyl)benzenesulfonamide

ID: ALA4744983

PubChem CID: 155926902

Max Phase: Preclinical

Molecular Formula: C23H18F2N6O2S2

Molecular Weight: 512.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1cccc(F)c1

Standard InChI:  InChI=1S/C23H18F2N6O2S2/c24-16-4-1-3-15(13-16)20-21(31-11-12-34-23(31)30-20)19-7-8-26-22(29-19)27-9-10-28-35(32,33)18-6-2-5-17(25)14-18/h1-8,11-14,28H,9-10H2,(H,26,27,29)

Standard InChI Key:  DLHLYHISKWPZRY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   42.1885  -29.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6066  -28.5645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.3951  -29.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0358  -27.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0347  -28.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7427  -28.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4565  -28.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1618  -26.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9137  -27.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2441  -25.9474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0469  -25.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4567  -26.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2566  -26.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.6570  -29.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4407  -29.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0456  -28.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8675  -28.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8295  -29.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.4352  -28.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3239  -26.7693    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.2191  -28.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8248  -28.3206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.2143  -28.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9978  -28.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5990  -27.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4210  -26.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6323  -26.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0303  -27.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4505  -25.8612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
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  8 10  1  0
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 20 21  2  0
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 22 23  2  0
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 11 18  1  0
 22 24  1  0
 24 25  1  0
  4 26  1  0
 25 27  1  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 33 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744983

   ---

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: 512.57

Molecular Weight (Monoisotopic): 512.0901

AlogP: 4.19

#Rotatable Bonds: 8

Polar Surface Area: 101.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.35

CX Basic pKa: 3.51

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -2.21

References

1. Abdel-Maksoud MS,Ammar UM,Oh CH.  (2019)  Anticancer profile of newly synthesized BRAF inhibitors possess 5-(pyrimidin-4-yl)imidazo[2,1-b]thiazole scaffold.,  27  (10.0): [PMID:30955995] [10.1016/j.bmc.2019.03.062]

Source

Source(1):

• Scientific Literature