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

ID: ALA4758854

PubChem CID: 155927052

Max Phase: Preclinical

Molecular Formula: C25H18F4N6OS

Molecular Weight: 526.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C25H18F4N6OS/c26-18-3-1-2-16(14-18)20-21(35-12-13-37-24(35)34-20)19-8-9-31-23(33-19)32-11-10-30-22(36)15-4-6-17(7-5-15)25(27,28)29/h1-9,12-14H,10-11H2,(H,30,36)(H,31,32,33)

Standard InChI Key:  QTSHUXOHPYIBLP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 34 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4758854

   ---

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: 526.52

Molecular Weight (Monoisotopic): 526.1199

AlogP: 5.52

#Rotatable Bonds: 7

Polar Surface Area: 84.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.51

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -2.01

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