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

ID: ALA4795653

PubChem CID: 155927199

Max Phase: Preclinical

Molecular Formula: C24H17F3N6OS

Molecular Weight: 494.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1c(F)cccc1F

Standard InChI:  InChI=1S/C24H17F3N6OS/c25-15-4-1-3-14(13-15)20-21(33-11-12-35-24(33)32-20)18-7-8-29-23(31-18)30-10-9-28-22(34)19-16(26)5-2-6-17(19)27/h1-8,11-13H,9-10H2,(H,28,34)(H,29,30,31)

Standard InChI Key:  ZFUJUIGBBNKLCG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4795653

   ---

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: 494.50

Molecular Weight (Monoisotopic): 494.1137

AlogP: 4.78

#Rotatable Bonds: 7

Polar Surface Area: 84.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.70

CX Basic pKa: 3.51

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -2.02

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