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

ID: ALA4744902

PubChem CID: 155927766

Max Phase: Preclinical

Molecular Formula: C23H19FN6O2S2

Molecular Weight: 494.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccccc1

Standard InChI:  InChI=1S/C23H19FN6O2S2/c24-17-6-4-5-16(15-17)20-21(30-13-14-33-23(30)29-20)19-9-10-25-22(28-19)26-11-12-27-34(31,32)18-7-2-1-3-8-18/h1-10,13-15,27H,11-12H2,(H,25,26,28)

Standard InChI Key:  NHKSMBZBKXLESO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   40.6697   -3.9291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.4582   -4.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0990   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.3073   -1.3120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   36.9306   -3.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8926   -4.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4983   -3.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3870   -2.1339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   -4.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8879   -3.6852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.2775   -3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0609   -3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.6954   -2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 26  1  0
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  2 29  1  0
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 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744902

   ---

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: 494.58

Molecular Weight (Monoisotopic): 494.0995

AlogP: 4.05

#Rotatable Bonds: 8

Polar Surface Area: 101.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.18

CX Basic pKa: 3.51

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.32

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