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

ID: ALA4782052

PubChem CID: 155927771

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)c1ccc(F)cc1

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

Standard InChI Key:  HNADLYQGHPADND-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4782052

   ---

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: 9.76

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