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

ID: ALA4794125

PubChem CID: 155927921

Max Phase: Preclinical

Molecular Formula: C24H20F2N6O2S2

Molecular Weight: 526.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C24H20F2N6O2S2/c25-17-5-7-19(8-6-17)36(33,34)29-11-2-10-27-23-28-12-9-20(30-23)22-21(16-3-1-4-18(26)15-16)31-24-32(22)13-14-35-24/h1,3-9,12-15,29H,2,10-11H2,(H,27,28,30)

Standard InChI Key:  UOSSXGYIHBGYGE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4794125

   ---

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: 526.59

Molecular Weight (Monoisotopic): 526.1057

AlogP: 4.58

#Rotatable Bonds: 9

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: 3.52

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -2.11

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